Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • 1985-1989
  • 1970-1974  (359)
  • 1930-1934
  • 1971  (359)
  • Analytical Chemistry and Spectroscopy  (300)
  • Atomic, Molecular and Optical Physics  (59)
Source
Material
Years
  • 1985-1989
  • 1970-1974  (359)
  • 1930-1934
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Gaussian expansion method for molecular integrals of molecular properties (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 1-11 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The finite Gaussian Expansion method for molecular integrals proposed by Taketa, O-ohata and Huzinaga has been extended to the integrals of molecular properties. The integral formulas of so-called moment, field and field gradient integrals have been derived. It has been numerically shown that in order to evaluate the field and the field gradient integrals based on Slater type orbitals, eight- or ten-term Gaussian expansions are sufficient but this method fails to attain sufficient effective numbers for the moment integrals.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050102
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Time-dependent quantum theory III. Model for vibrational relaxation in crystals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 239-263 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A one-dimensional model consisting of a “diatomic” spring attached on one side to a rigid wall and on the other side to a linear array of mass-springs is proposed as a model for the vibrational relaxation of small solute molecules in host lattices. A modification allowing a change in the equilibrium internuclear extension of the diatomic spring is also incorporated. The Hamiltonian divides naturally into pure diatomic, pure linear crystal, and the two mixed perturbation terms, one giving rise to stepwise vibrational cascade damping accompanied by phonon emission, and the other process, lattice relaxation, giving rise to phonon emission without any change of the quantum number of the diatomic spring. The cascade damping rate for a diatomic spring with a frequency less than the the maximum frequency of the linear crystal is calculated to second-order, and it is shown that the perturbation series converges in this range.An upper bound to the cascade damping rate for a diatomic spring with a frequency greater (i.e., 4.5 ×) than the cut-off frequency of the linear crystal is determined to be very small, λ ≦ 104 sec -;1.The rate for the lattice relaxation process corresponds to a line-width λ = 6 cm -1 at 0K.An explanation for the thermal quenching of the low-temperature luminescence of SO2 is based upon induced cascade-phonon emission.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050302
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    On the theoretical foundation of Walsh's rules of molecular geometry in terms of the Hellmann-Feynman theoremAbstracted from part of a D.Phil. thesis submitted by B. M. Deb to the University of Oxford, 1969. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 411-434 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new interpretation of the ordinate in a Walsh diagram for a polyatomic molecule is suggested in terms of the Hellmann-Feynman theorem. This makes use of the fact that in a single-configurational MO wave function the total one-electron density is the sum of individual densities in the occupied orbitals. Walsh-type diagrams have been constructed for three different molecules, water, ammonia and hydrogen peroxide.In H2O and NH3 calculation of the force, and thus of the energy, in terms of the valence angle, is made on the assumption that the central (heavy) atom is kept fixed while each of the lighter atoms moves in a plane containing the principal symmetry axis and the relevant bond, in a totally symmetric fashion; for H2O2 the two oxygen atoms are kept fixed.The angular correlation diagrams obtained reproduce the general features of those obtained by plotting Hartree-Fock MO energies as functions of the valence angles. The conclusion emerges that the force formulation provides a satisfactory pictorial basis for understanding molecular geometry in terms of the balance between the electron-nucleus attractive forces resulting from the charge densities in the occupied MO'S, and the nuclear repulsive forces. However, in the absence of highly accurate charge distributions such an approach is unsuitable for the quantitative prediction of molecular quantities such as valence angles, force constants or energy barriers.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050406
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050501
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 477-478 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050411
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    All-electrons band structure of Polyene (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 557-563 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this work, we report an all-electron SCF-LCGO-CO computation for the ground state wave-function of an infinite polyenic chain. This work demonstrates that ab initio calculations on the electronic structure of polymers become actually feasible. Our results are compared with previously obtained semi-empirical ones.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050509
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Angular dependence of the retarded dispersion energyThis research was supported in part by a grant from the National Research Council of Canada. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 549-556 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Casimir-Polder retarded dispersion energy is calculated for non-symmetric molecules and the energy is expressed in terms of body fixed axes for the dipole transition moments on each molecule. In the special case of molecules with cylindrical symmetry the potential energy is given in terms of the transverse and longitudinal polarizabilities and in terms of the angles defining the orientation of the axes of the molecules with respect to the intermolecular direction. In the limit of no retardation (R ≪ λ) the result becomes that of London and in the opposite limit of full retardation at large R the potential energy tends to that of Craig and Power.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050508
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    The mechanism of binding of polycyclic aromatic hydrocarbons to nucleic acids: A theoretical investigationThis work was supported by grant number CR 66-236 of the Institut National de la sante et de la recherche medicale (intergroupe cancer et leucemie). (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 575-582 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A kinetic model employing calculated atom and bond localization energies to approximate relative activation energies of reaction is used to analyse previously obtained experimental results for in vitro and in vivo chemical binding of polycyclic aromatic hydrocarbons to nucleic acids. It is found that in vitro linkage of hydrocarbons to DNA induced by a microsomal hydroxylating system is compatible with mechanisms involving either attack at the most reactive hydrocarbon center or attack at the most reactive hydrocarbon bond. Independent evidence leads us to favor the former mechanism. Further, the limited experimental data for in vivo linkage of hydrocarbons to DNA is found to be consistent with a model involving attack at the most reactive bond of the molecule: the “K region”. This model is supported by a close parallelism found between extent of hydrocarbons bound to DNA in vivo and the experimentally determined relative reactivities of their K regions.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050511
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    The generalized separated electron pair model. II.Taken in part from a thesis submitted to the University of Toronto in partial fulfilment of the requirements for the Ph.D. degree. An application to NH4+, NH3, NH2-, NH2- and N3- (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 605-635 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Separated Electron Pair (SEP) model (Strongly Orthogonal Geminals) and methods for its systematic extension has been applied to the series: NH4+, NH3, NH2-, NH2- and N3-. On going from NH4+ to N3-, the SEP model, in its most general form, recovers 85-75% of the intrapair correlation energy and 60-55% of the interpair correlation energy obtainable with the given basis set. The best wave functions for each species recovered about 45-50% of the total empirical correlation energy which is expected to be very close to the basis set limit. It was apparent that the SEP model yields a set of one-electron functions that are very useful for further improvement of the wave function. This fact apparently remains true even when the SEP model itself gives very poor energies.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050603
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    Theory of intermolecular forces. I. On the inadequacy of the usual Rayleigh-Schrödinger perturbation method for the treatment of intermolecular forces (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 273-296 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of intermolecular interaction is examined by using spatial wave functions and the theory of permutation groups. In the special case of interacting 2-electron systems it is proven that the Rayleigh-Schrödinger perturbation method, when starting from the ground state of the unperturbed system, could only give the physically inadmissible mathematical ground state of the complex (totally symmetric spatial eigenfunction). Then this property is considered in the case of arbitrary interacting systems and a general proof is proposed. From these results a general explanation of the inadequacy of the Rayleigh-Schrödinger expansion for the treatment of short range intermolecular interaction is proposed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050304
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 11
    Electronic Resource
    Electronic Resource
    Optimized linear combinations of simple exponentials for atomic systems (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 319-333 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hartree-Fock wave functions for the He and Be isoelectronic sequences of ions are calculated using orbitals which are linear combinations of simple exponential functions. By a full optimization of the exponents and coefficients close approximations to the HartreeFock energies were obtained. To the same order of accuracy the resulting Hartree-Fock orbitals require fewer basis functions than used previously. A number of difficulties which arise in the numerical procedures as the size of the basis set is increased are analysed in detail. Similar results are obtained for the Li sequence using the Unrestricted HartreeFock method with and without projection.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050307
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 12
    Electronic Resource
    Electronic Resource
    Self consistent molecular orbital calculations on polyatomic molecules: Gaussian approximation for two-electron integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 497-503 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A MO-LCAO-SCF treatment is performed on water, ammonia and methane using a recently proposed approximate method.The procedure is found capable of predicting total and orbital energies in close agreement with the results of accurate computations using double ζ basis sets of Slater type orbitals.A comparison is made with the results of similar approximate ab initio procedures.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050503
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 13
    Electronic Resource
    Electronic Resource
    Poisson equation for molecular exchange, hybrid and coulomb electron repulsion integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 505-512 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The various multicenter exchange, hybrid and Coulomb electron repulsion integrals that occur in molecular quantum mechanics are shown to satisfy a Poisson equation in which an overlap integral plays the role of a source distribution function. Two-, three-and four-center exchange integrals arise from four-center source functions; two- and three-center hybrid integrals arise from three-center distributions; and one- and two-center Coulomb integrals have two-center sources.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050504
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 14
    Electronic Resource
    Electronic Resource
    Natural orbital iterations for the ground state of nitric oxideThis work has been partially supported by Grant No. AF-AFOSR-69-1714 from the Air Force Office of Scientific Research. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 539-548 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for the use of natural orbital iterations in limited CI calculations is discussed. This method is then applied to the ground X2II state of the nitric oxide molecule at its experimental equilibrium internuclear separation to yield the total energy, dipole moment, spin densities at each nucleus, and approximate natural spin orbitals for this molecule.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050507
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 15
    Electronic Resource
    Electronic Resource
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050601
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 16
    Electronic Resource
    Electronic Resource
    Time-dependent quantum theory I. An absorber in an intense radiation field (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 13-34 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A function analogue of the formal operator theory of Goldberger and Watson for the decay of prepared states is developed with a modification that permits treatment of degenerate, interacting intermediate states. The theory is applied to the problem of absorption of radiation by an absorber in a very intense monochromatic beam. In particular, a simple two-level absorber in a resonant monochromatic beam of sufficient intensity to induce transitions from the ground state at a rate exceeding the spontaneous emission rate from the excited state, but still lying well below the optical frequency characterizing the transition, is investigated with the conclusion that the absorption cross-section falls off with the one-half power of the incident intensity. Conditions for the possible experimental verification of this result are presented.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050103
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 17
    Electronic Resource
    Electronic Resource
    A computational form for löwdin's alpha functionPart of this work was performed at the University of California, Riverside, where it was supported by a grant from the National Science Foundation. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 111-113 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050108
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 18
    Electronic Resource
    Electronic Resource
    On the theory of electron correlation in atoms and molecules: Relation between cluster expansion theory and the correlated wave functions method (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 119-130 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A relation between the cluster expansion theory of many electron wave functions and the correlated wave functions method is established. In this way, the theoretical basis of the method is elucidated and the approximations involved in its application become apparent. General forms of the correlated wave function, differing in certain important respects from that form usually assumed, are derived.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050202
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 19
    Electronic Resource
    Electronic Resource
    Analysis of reduced density matrices in the coordinate representation. II. The structure of closed-shell atoms in the restricted Hartree-Fock approximationThis work was supported in part by Research Grant GP-7910 from the National Science Foundation. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 189-214 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron density and the Fermi hole of the ground states of the atoms He, Be, Ne, Mg, Ar, Ca, Zn, and Kr are studied in the restricted Hartree-Fock approximation. The use of single Slater-type orbitals for the free atoms is also discussed.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050206
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 20
    Electronic Resource
    Electronic Resource
    Time-Dependent quantum theory. IV. Effect of lattice relaxation on the optical spectra (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 221-234 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The absorption and emission spectra of a diatomic “molecule” connected to an unstrained linear crystal are calculated for the circumstance where the diatomic undergoes a change of equilibrium internuclear separation in the electronic transition. The expansion (or contraction) of the diatomic results in a frequency dependent line-width in the customary Lorentzian expression, and is manifested in the absorption spectrum as an asymmetric tailing to the blue, and in the emission spectrum as an asymmetric tailing to the red. The interaction of the diatomic with the lattice also produces a blue-shift of the absorption spectrum and a red-shift of the emission spectrum. An important consequence of the asymmetry is the apparent loss of integrated intensity of the line. The striking similarity, both in the width and the over-all shape, of the emission line calculated here with those observed in the Vegard-Kaplan band of N2 dissolved in rare gas crystals is discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050208
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 21
    Electronic Resource
    Electronic Resource
    The optimum projection technique in many-electron treatmentsSupported by the National Research Council of Canada. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 297-309 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The optimum projection technique is the determination of the best function in the space spanned by a set off f(N, S) linearly independent antisymmetric space-spin eigenfunctions of S2 obtainable from a spatial function made of a product of N-independent orbitals. This is formulated in the spin-free framework. We consider several sets of predetermined orbitals for the lithium 2S state. Both the energy and spin-density are determined for each optimum projected function. The behavior of certain results is explained in terms of the “closeness” of the ls and ls′ split-shell core orbitals.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050305
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 22
    Electronic Resource
    Electronic Resource
    On the energy difference between the lP and 3P states of the beryllium isoelectronic sequence (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 335-357 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Wave functions of the 1S (ground state), 3P and 1P states for the beryllium isoelectronic sequence have been obtained in various approximations.The HF 2p orbitals for the 1P and 3P states are similar except for Be, where the 2p orbital is quite diffuse for the 1P state.The difference between the experimental E(1P) - E(3P) and the HF E(1P) - E(3P) is 0.62 eV for Be and 1.17 ∼ 1.40 eV for B+ ∼ F5+. The disagreements are attributed to the correlation effects between the 2s and 2p electrons. This is confirmed by ci calculations.It is shown that a limited basis SCF calculation reproduces the above feature of the HF results if we treat the orbital exponents as the variational parameters. The use of the Slater values for the orbital exponents is shown to be inadequate especially for the Be 1P state.The conclusions of this paper will be useful for discussing the V-T separations of H2 and C2H4.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050308
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 23
    Electronic Resource
    Electronic Resource
    The electronic correlation problem and loge localization (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 395-409 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The model of complete loge localization is employed here to develop a practical method for handling correlation effects in atomic and molecular many electron systems. Intraloge correlation is dealt with by an independent variational treatment of pair functions which are continuous and vanish outside a given loge. It is shown that in the context of the model it is possible to compute pair correlation energies for localized single and double bonds in molecules by evaluating only modified atomic integrals. We bypass in this manner the evaluation of multicenter integrals necessary in other formalisms. In addition, the corrections to the model are discussed and in particular it is shown that part of the interloge correlation effects are already described by the loge localized wave function.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050405
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 24
    Electronic Resource
    Electronic Resource
    High orders corrections to the Van der Waals-London forces. II. Interaction of two molecules with isotropic polarizabilities (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 455-467 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The infinite summation of intermolecular ring diagrams is extended to any pair of interacting molecules with isotropic polarizabilities. The calculation no longer requires the use of a minimal basis set. The polarizabilities α,α′ may be factorized at all orders, and an expression is derived, which gives modified Van der Waals energies. For heavy atoms the series converges if αα′/R6 is smaller than 1, R being the interatomic distance. This inequality is easily satisfied for the Van der Waals distances, and in practice the correction due to the high orders of the perturbation expansion remains weak. The role of the EPV diagrams and the connection with a configuration interaction treatment are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050408
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 25
    Electronic Resource
    Electronic Resource
    A theoretical investigation of the singly excited two-electron atomic states 1s2s3S and 1s3s3S (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 583-598 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The singly-excited two-electron states 1s2s 3S and ls3s 3S have been investigated by means of the variational perturbation theory procedure. The wave functions have been constructed as linear combinations of Hylleraas terms with hyperbolic factors in t, and the results obtained by carrying the computations through to 10th perturbation order and with 36(37)- 57(58)- and 85(86)-term basic sets, respectively, are reported. These results compare favourably with the corresponding best values from previous conventional variational calculations.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050512
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 26
    Electronic Resource
    Electronic Resource
    A self-consistent variation-perturbation theory for open shell atomic systems: Calculation of polarizabilities and shielding factors (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 637-646 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper a fully coupled variation-perturbation theory has been introduced for handling open-shell atomic systems in the presence of static perturbations. The static dipolar and quadrupolar polarizabilities and shielding factors for Li, Be+, B2+, B, C+, Na and Al have been calculated and compared with available results. Important sources of discrepancies in previous calculations of shielding factors have been noticed and critically examined. The dipolar shielding factors calculated in this paper show satisfactory agreement with the theoretical N/Z ratio. In the absence of any theoretical test for the quadrupolar shielding factor, the accuracy of the calculations of γ∞, should be judged in the light of the accuracy of the corresponding β∞ values.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050604
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 27
    Electronic Resource
    Electronic Resource
    High orders corrections to the Van der, Waals-London forces. I. A model problem: Two interacting hydrogen molecules is the minimal basis set (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 435-453 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The classical intermolecular Rayleigh-Schrödinger perturbation expansion is used with a finite basis of simple products of single determinants. For two hydrogen molecules with a minimal basis set, one shows that the ring and ladder diagrams dominate the perturbation series. The contributions of the purely intermolecular convex and concave ring diagrams are summed at all orders. The mixed ladder-ring diagrams are also included. The series converges if the norm of the first order perturbed wave function is smaller than ½. The summation multiplies the Van der Waals-London forces by an explicit factor.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050407
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 28
    Electronic Resource
    Electronic Resource
    Announcements (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 475-475 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050410
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 29
    Electronic Resource
    Electronic Resource
    Increased-valence formulae and the bonding of oxygen to haemoglobin (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 479-495 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The molecular orbital configuration for the ground-state of O2 generates the valence formula . “Increased-valence” formulae for triatomic and polyatomic molecules have been developed recently. In them, more electrons participate in bonding than is possible for the familiar valence-bond formulae. Using oxyhaemoglobin as an example of an oxygen carrier, various increased-valence formulae are generated for the FeO2 groups. In the low-energy formulae, the iron is bonded to the above valence formula for O2. Therefore, in contrast to the bonding schemes of Pauling and Coryell, Griffith and Weiss, little reorganization of O2 need occur on formation of HbO2. This conclusion is independent of the mode of co-ordination of iron to the O2.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050502
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 30
    Electronic Resource
    Electronic Resource
    Bounds to second-order perturbation energies (particularly dispersion) for excited states (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 525-537 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Upper and lower bound expressions are derived to the second-order energy relating to an unperturbed degenerate excited state in those cases where both the first-order energy and the off diagonal matrix elements in the secular equation vanish, making use of the partitioning technique, operator inequalities and inner projection approach. These expressions, which involve an arbitrary basis, are then developed to yield reasonably good bounds to van der Waals dispersion energies for systems of the type H (first excited state)  -  other atom b (ground state). The particular choice of basis used in the development yields the latter bounds easy to evaluate by expressing them in terms of the ground state sum rule values, S(k) of atom b. This same choice is also utilized in Lindner and Löwdin's expressions [1] to obtain bounds to systems of the type H (ground state)  -  other atom b (ground state) that are comparable to those found by other more elaborate semi-empirical methods.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050506
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 31
    Electronic Resource
    Electronic Resource
    Frequency distribution of radiation emitted from excited atomic systemsThis research was supported in part by ARPA under contract AF30(602)-4277. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 565-574 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: General expressions for the time-dependent probability amplitudes of the quantum states of two arbitrary, interacting atoms are calculated when one atom is initially in an excited p state and the other atom is in an s ground state. The lifetimes of the excited states and the line shape of the emitted radiation are obtained as functions of both the atomic separation and the energy difference between the excited states of the two atoms. The emission line shape is shown to be doubly peaked and to agree with the line shape of the radiation scattered by a system of two interacting atoms. The expressions for the lifetimes of the excited states are found to be identical to those obtained for the radiation scattering situation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050510
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 32
    Electronic Resource
    Electronic Resource
    Origin of the irrational part contained in the angular numerical factors of matrix elements of the Coulomb operator (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 599-603 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By means of second quantization formalism and angular momenta coupling techniques, we show the reason why the irrational part of the coefficients of the Slater integrals Rk(ab, cd) in the expression \documentclass{article}\pagestyle{empty}\begin{document}$ (\Psi |\sum\limits_{i 〈 j} {e^2 /r_{ij} |\Psi } ') $\end{document} is common to all values of k, a, b, c, d, and depends only on (Ψ∣ and ∣Ψ′).
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050602
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 33
    Electronic Resource
    Electronic Resource
    Symmetry properties of one- and two-electron molecular integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 657-668 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The maximum numbers of distinct one- and two-electron integrals that arise in calculating the electronic energy of a molecule are discussed. It is shown that these may be calculated easily using the character table of the symmetry group of the set of basis functions used to express the wave function. Complications arising from complex group representations and from a conflict of symmetry between the basis set and the nuclear configuration are considered and illustrated by examples.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050606
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 34
    Electronic Resource
    Electronic Resource
    Continuous degeneracy and energy-localization of molecular orbitalsWork performed in the Ames Laboratory of the US Atomic Energy Commission, Contribution No. 2871. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 683-697 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy-localization method is examined for continuous degeneracy using a grouptheoretic approach. Conditions for the degenerate orbitals are obtained and an enumeration of symmetry groups where continuous degeneracy may occur is given. It is found that the orbitals may be equivalent under operations not contained in the total symmetry group. An alternative explanation for the free rotation of the lone pairs in F2 is offered.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050608
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 35
    Electronic Resource
    Electronic Resource
    Announcement (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 115-115 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050109
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 36
    Electronic Resource
    Electronic Resource
    Theoretical study of a 1 : 1 complex between quinone and hydroquinone (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 101-110 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Variable Electronegativity Pariser-Parr-Pople method has been successfully applied to calculate the potential energy curve for the formation of a 1: 1 complex between quinone and hydroquinone. A consistent evaluation of core and electronic repulsion integrals is important to obtain a meaningful curve. A computationally simple procedure has been suggested for separating interactions due to electron exchange between the components from other intermolecular interactions. In agreement with experimental deductions the preferred configuration for the quinone-hydroquinone complex is found to be one in which the molecules are in parallel planes with their C - O bonds parallel. The equilibrium separation between the molecular planes is found to be 2.3 Å and the stabilization energy in this position is 1.2 eV. In this equilibrium position forces due to electron exchange constitute the major contributing factor to the stability of the complex.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050107
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 37
    Electronic Resource
    Electronic Resource
    Padé approximants to physical properties via inner projectionsSponsored in part by the Swedish Natural Sciences Research Council and in part by the Air Force Office of Scientific Research (OSR) Through the European Office of Aerospace Research (OAR) United States Air Force under Grant EOOAR-70-0073. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 131-156 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The [N, M] Padé approximants to functions formally associated to power series expanssions are expressed in terms of expectation values of inverse matrices. These formulae, which can be derived by the inner-projection technique, lead to a simple analysis of the properties of serveral approximation methods and their inter-relationships, in particular Gaussian integration, continued factorization and Padé approximations, which are of current interest in the calculation of physical properties. A relation with Fredholm integral equations and expansions of the resolvent is also discussed.The use of operator inequalities in a systematic fashion is particularly convenient when both the function being approximated and the coefficients of the power series have physically meaningful expressions as moments of operators.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050203
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 38
    Electronic Resource
    Electronic Resource
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050301
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 39
    Electronic Resource
    Electronic Resource
    A perturbed generalized eigenvalue equation for the helium atom. II (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 387-394 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Schrödinger equation for helium is written as a generalized eigenvalue equation which is solved for the ground state using perturbation theory. Two zero order equations are used and defined implicitly by specifying their eigenvalues and eigenfunctions. In both cases the eigenfunctions are taken to be the complete discrete set of products of eigenfunctions of the generalized eigenvalue equation for the hydrogen atom. To complete the definition the zero order eigenvalues are needed and two different intuitive choices are made. In the better of our two calculations an energy of -2.9014 a.u. is obtained for helium using the perturbation theory to second order.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050404
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 40
    Electronic Resource
    Electronic Resource
    On the Mavroyannis-Stephen relativistic long-range interaction energy term between optically active molecules (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 469-473 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The relativistic long-range intermolecular interaction energy term of Mavroyannis and Stephen is estimated for some amino acids by using optical rotatory dispersion data and for hexahelicene by using theoretical values of excitation energies and rotational strengths. The result shows that the interaction energy may be significant for the interaction between some essentially dissymmetric chromophores such as hexahelicene, but that it is unimportant for other cases.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050409
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 41
    Electronic Resource
    Electronic Resource
    A note on the theory of interatomic long-range forces (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 478-478 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050412
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 42
    Electronic Resource
    Electronic Resource
    Self-consistent calculation of excited 3P state wave functions of atoms (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 647-655 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A variation perturbation method in the Hartree-Fock scheme has been described to calculate excited 3P state wave functions of atoms. The starting wave functions are obtained from a study of the singularities in the dynamic polarizability calculation [1]. The 23P, 33P and 43P states of He, Li+, Be2+, B3+ and C4+ are studied. The results obtained are in satisfactory agreement with experimental values and with other accurate theoretical estimates.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050605
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 43
    Electronic Resource
    Electronic Resource
    A comment on the super-secular-equation in a symmetry adapted basis (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 699-702 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The super-secular-equation has been introduced by Löwdin to discuss the Schrödinger equation in terms of a linearly dependent basis. The method is shown to be particularly simple when the basis is a symmetry adapted one. By expanding the secular equation a formula giving a good estimate of the eigenvalue is obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050609
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 44
    Electronic Resource
    Electronic Resource
    Electronic absorption spectra for free hydrazyl radicals, their ionic forms and initial hydrazines (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 513-524 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The results of the calculations of π-π* transition energies of some free hydrazyl radicals, their ionic forms and initial hydrazines by the SCF-MO-LCAO method with restricted configuration interaction are presented. The comparison of the data obtained with the electronic spectra experimentally found, revealed that the absorption of radical solutions in the visible area was due to the electronic structure of radical molecules, the contribution of ionic forms to the absorption being negligible.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050505
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 45
    Electronic Resource
    Electronic Resource
    Perturbational calculation of the exchange forces in the two lowest states of the hydrogen molecule (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 85-99 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The interaction energies in the ground (X1Σg+) and the first excited (b3Σu+)states of the hydrogen molecule were calculated using the modified Jansen and Byers Brown perturbation method. Calculations were performed for nine values of the internuclear distance R in the range 5 a.u. ≦ R ≦ 9 a.u. The present results were compared with the interaction energies calculated by four other perturbation methods as the expectation values of the H - E0 operator with the function accurate up to the first order. The results show that the method can give satisfactory values of the interaction energies.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050106
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 46
    Electronic Resource
    Electronic Resource
    Analysis of reduced density matrices in the coordinate representation. I. Definitions and basic formulasThis work was supported in part by Research Grant GP-7910 from the National Science Foundation. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 177-187 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The probability interpretation of density matrics is reviewed and certain quantities suggested for study by means of diagrams. The case of a “spin-symmetric ensemble” is further discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050205
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 47
    Electronic Resource
    Electronic Resource
    On a formula of Braun and Rebane for variational bounds to overlap (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 215-220 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A recent formula of Braun and Rebane for variational bounds to overlap is shown to be closely related to the methods of Rayner and of Weinhold for the same problem, and is extended to give upper and lower bounds to overlap in both ground and excited states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050207
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 48
    Electronic Resource
    Electronic Resource
    Computation of LCAO wave functions for ground states of polymers and solids (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 67-84 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The LCAO form of the Hartree-Fock method is discussed in its application to crystals. General formulae are given for obtaining Fourier coefficient of electronic density (in direct space) as well as of the band structure (in momentum space). Finally, it is shown that in its LCAO form, Slater-Hartree-Fock equations are very simple and that this method is of interest for numerical applications. Special integrals occurring in this formalism are evaluated for a Gaussian basis in the last part of this paper.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050105
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 49
    Electronic Resource
    Electronic Resource
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050201
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 50
    Electronic Resource
    Electronic Resource
    Configuration interaction study of X-ray and fast electron scattering factors for light atomic systems (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 157-175 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A study of X-ray and fast electron scattering by light atoms and ions has been carried out in the first Born approximation. Coherent and incoherent scattering factors calculated with configuration interaction wave functions are compared with those obtained with Hartree-Fock wave functions. These configuration interaction wave functions involve only L-shell correlation. It is shown that the changes in the coherent scattering factors due to configuration interaction are not negligible and that the electron correlation effects on the incoherent scattering factors are important. Tables of coherent and incoherent scattering factors for light atomic systems are given.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050204
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 51
    Electronic Resource
    Electronic Resource
    Theta-Function overlap approximation applied to the energy of cyclic polyenes (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 235-238 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050209
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 52
    Electronic Resource
    Electronic Resource
    Effect of semi-empirical parameters on the triplet energy levels and triplet-triplet transition in benzene (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 265-272 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Triplet energy levels and triplet-triplet transition in benzene have been calculated semi-empirically by considering CI up to and including doubly excited configurations and using various values of the core resonance and electron repulsion integrals. The usual method of calibrating β (core resonance integral) from one of the observed transitions in the semi-empirical methods is critically examined with respect to the triplet levels of this molecule. Semi-empirical parameters are found to have a pronounced effect on the energy of the triplets and the triplet-triplet transitions; but the intensities of such transitions are quite insensitive to the choice of such parameters.Numerical results show several 3B1u → 3E2g transitions of various intensities. Out of these, the transitions which correspond energetically to the observed triplet-triplet bands are found to have low intensity. Some strong triplet-triplet bands are predicted in the far ultra violet region.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050303
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 53
    Electronic Resource
    Electronic Resource
    Many-electron problems III scaling of the density distributions and the potential fields (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 311-317 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Hellmann-Feynman theorem has been used to prove some energy relations. In this paper it is shown that in a scaled co-ordinate system both the charge density and the potential field of neutral atoms may be scaled so that the corresponding scaled quantities are independent of the atomic number. In the proof the momentum theorem of real functions is used.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050306
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 54
    Electronic Resource
    Electronic Resource
    Correlation problems in atomic and molecular systems IIISee [1] for Parts I and II.. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodstSee [2].Part of this work was carried out at the Institute of Physical Chemistry, Czechoslovak Academy of Sciences, Prague, Czechoslovakia. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 359-379 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equations of the coupled-pair many-electron theory (CPMET) for the closed shell systems are rederived both in the spin-orbital and orbital forms without the use of second quantization, Wick's theorem or the technique of Feynman-like diagrams. Only the Slater rules are used for the calculation of necessary matrix elements. A comparison with earlier papers shows clearly the usefulness and conceptual simplicity of the mathematical methods of quantum field theory both in the derivation of the CPMET, in spin-orbital form, and in the process of excluding spin variables.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050402
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 55
    Electronic Resource
    Electronic Resource
    Ab initio calculation of electronic states of the ions H4+ and H5+ (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 669-682 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electronic state calculations for the ions H4+ (with symmetries D4 and C2v) and H+5 (with symmetries D5 and D2d) are made using the valence-bond method. All the configurations obtained from the given set of 1s-functions of Slater type are taken into account. Space functions are used throughout the computation (“spin-free quantum chemistry”). Preliminary quasidiagonalization of the secular equation is implemented by the construction of the multiplet eigenfunctions 2S+1Γ(α) from the initial variational functions. The results of the calculations are as follows: the ion H+4 is unstable, the ion H+5 is stable with equilibrium nuclear conformation of symmetry D2d and with the energy of dissociation into H+3 and H2 near 4 eV.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050607
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 56
    Electronic Resource
    Electronic Resource
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050401
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 57
    Electronic Resource
    Electronic Resource
    The isotropic invariants of fifth-rank cartesian tensors (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 381-386 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An orthonormal set of irreducible fifth-rank tensors having the required permutation symmetry is constructed. Various problems not encountered in the analogous problem for tensors of ranks two, three, four and six are discussed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050403
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 58
    Electronic Resource
    Electronic Resource
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050101
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 59
    Electronic Resource
    Electronic Resource
    Time-dependent quantum theory II. Absorption of light by dimers: Quantum theory and classical analogy (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 35-65 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quantum theory of light absorption by a pair of neighboring absorbers is developed in the point dipole approximation for the circumstance where excited states decay only by radiative damping. Comparison with classical local field theories, in which the monomers are represented by constant, frequency-dependent complex polarizabilities, shows that these local field theories are valid for non-harmonic absorbers only in the weak interaction limit, and only when there exist no states with both monomers simultaneously excited (e.g. one excited vibrationally, the other electronically) that are nearly degenerate with the single excitation states and also connected to them by appreciable transition moments. Failure of the local field theories is, thus, shown to be a consequence of the non-harmonic nature of real absorbers.Using a general relation between the level-shift function and complex polarizability, a recipe is formulated for calculating the complex polarizability and spectrum of a dimer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050104
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 60
    Electronic Resource
    Electronic Resource
    Temperature dependence of the NQR frequencies and relaxation times in Menshutkin's complexes on the basis of arsenic trichloride and tribromide (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 515-526 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The temperature dependence of NQR frequencies and spin-lattice relaxation times in Menshutkin's complexes, prepared on the basis of AsCl3 and AsBr3 have been investigated.The rotational oscillation frequencies νt and the average life times τa of rotational oscillation quanta have been calculated by both the Bayer and Woessner-Gutowsky theories.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030504
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 61
    Electronic Resource
    Electronic Resource
    Proton magnetic resonance spectra of thenyl derivatives - IIFor Part I, see Ref. 1.. Chloromethylthiophenes and some dithienylmethanes (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 527-531 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: PMR spectra of thirty-eight chloromethylthiophene and seven dithienylmethane derivatives were observed at 60 or 40 MHz. The chemical shifts of methylene protons were 4·63 to 5·25 ppm for monosubstituted 2-chloromethylthiophenes and 4·37 to 4·56 ppm for monosubstituted 3-chloromethylthiophenes, respectively, with reference to TMS. Those for 2,2′ -dithienylmethanes, which have one substituent in each ring, were 4·12 to 4·34 ppm. These shifs are useful for determination of the positions of the methylene groups in the related compounds. The long-range coupling constants observed for methylene proton signals are also useful for the determination of the positions of substituents.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030505
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 62
    Electronic Resource
    Electronic Resource
    Etude RMN de l'Acetone en Solution dans une Phase Nematique (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 533-537 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The NMR spectrum of acetone oriented in the nematic phase of butyl-p-(p′-ethoxyphenyloxycarbonyl) phenyl carbonate has been studied in the 48° to 58°C temperature range. The determination of direct coupling constants allows the computation of orientation parameters; these values lead us to emphasize the intervention of polarizability in orientation phenomena.
    Notes: Le spectre RMN de l'acétone orientée dans le p-(p′ ethoxyphenyloxycarbonyl)phényl carbonate de butyle est étudié dans l' intervalle de température 48° à 58°C. La mesure des constantes de couplage direct permet de calculer les facteurs d' orientation moléculaires; ceux-ci permettent de mettre en évidence ici l' intervention de la polarisabilité dans le phénoméne d' orientation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030506
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 63
    Electronic Resource
    Electronic Resource
    Nuclear magnetic resonance spectra of carbanions - VIFor Part V, see Ref. 1.. Cumyl-, α-methylbenzyl- and benzyl carbanionsFor a preliminary paper of a part of this work, see Ref. 2. (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 539-543 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The proton magnetic resonance spectra of the three title carbanions have been observed in THF with potassium as a counter ion. The ortho-protons in the α-methylbenzyl carbanion are nonequivalent at room temperature. This shows that the α-carbon in this carbanion is in the near-sp2 configuration. The aromatic proton chemical shifts of the benzylpotassium obtained here are at higher shielding than those of benzyllithium reported previously by Sandel and Freedman. This seems to arise from the different ionic nature of the bonds between carbon and metal in the carbanions.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030507
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 64
    Electronic Resource
    Electronic Resource
    NMR-Untersuchungen bei Prolin-enthaltenden DiketopiperazinenDiese Arbeit wurde im Organisch-Chemischen Institut der TU-München druchgeführt. Für diese Möglichkeit bin ich der Alexander von Humboldt-Stiftung zu Dank verpflichtet. (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 545-550 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The NMR-spectra of cis- and trans-isomers of proline-containing diketopiperazines were investigated. It was demonstrated that the differences in the spectra are connected to the different position (pseudoaxial or pseudoequatorial) of the substituent (α-hydrogen atom, α-methyl-group, α-isopropyl-group).
    Notes: Bei NMR-Untersuchungen der cis- und trans-Reihe Prolin-enthaltender Diketopiperazine konnten Unterschiede zwischen den Signalen pseudoaxialer und pseudoäquatorialer Substituenten (α-Proton, α-Methylgruppe, α-iso-Propylgruppe) festgestellt werden.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030508
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 65
    Electronic Resource
    Electronic Resource
    Nuclear magnetic resonance studies of internal rotation - IIIFor Part II, see Ref. 1. Rotational barriers in META- and PARA-substituted N, N-dimethylcinnamamides (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 551-556 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The rotational barriers about the C—N bond of eight m- and p-substituted N, N-dimethyl cinnamamides have been determined by the iterative total line shape NMR method. The ΔG298·2-≠ values have been correlated with the substituent constants σ, σn and σ+. By comparison of the results with literature data, some conclusions about the accuracy of the barrier determination as well as the transmittance of polar effects in conjugated amides have been drawn.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030509
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 66
    Electronic Resource
    Electronic Resource
    A semi-empirical MO calculation of 13C chemical shifts - I: Alkanes (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 567-573 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C shielding constants have been calculated for a series of alkanes, methane to pentane. The quantities σd and σp have been obtained, using an average excitation energy approximation and the extended Hückel MO wave functions in terms of the Pople method. The results fit the experimental data and the VB results of Grant et al. fairly well. The quantity σd varies within a wide range for carbon atoms of various degrees of substitution. Two conformations of the hydrocarbons studied have been calculated. The results show that the 13C chemical shifts may be used for conformational analysis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030511
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 67
    Electronic Resource
    Electronic Resource
    Tris(dipivaloylmethanato)europium induced shifts of proton resonances in π-deficient nitrogen heterocycles (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 575-582 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Tris(dipivaloylmethanato)europium [Eu(DPM)3]induced shifts of the proton resonances of pyridine and its 2-methyl, 3-methyl, 2,3-dimethyl and 2,5-dimethyl derivatives, pyridazine, pyrimidine, pyrazine, quinoline, isoquinoline, 1,6-, 1,7- and 1,8-naphthyridine, cinnoline, phthalazine, quinazoline, quinoxaline, 1,4,5- and 1,4,6-triazanaphthalene, pteridine, acridine, phenanthridine and 1, 10-phenanthroline, have been measured for solutions containing 0·1, 0·3 and 0·5 molar equivalents of Eu(DPM)3. Differences in the behaviour of these heterocycles are discussed in terms of the steric relationship between the heterocycle and the complex. The 3 cos2 φ term, present in the expression for calculating pseudo-contact shifts, is shown to be important. The order of basicity of these heterocycles, as measured by their pKa values, cannot be used to predict the order of Eu(DPM)3 induced chemical shifts.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030512
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 68
    Electronic Resource
    Electronic Resource
    Nuclear magnetic resonance studies of methyl-5, 6-dicarboxy-2-norbornene derivatives (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 557-565 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple procedure is provided for the quantitative analysis of Diels-Alder adduct prepared from commercial methylcyclopentadiene and maleic anhydride by NMR spectra without further separation of its components. The adduct is considered as a mixture of endo norbornene derivatives (Cn), (Dn), (E) and (Fn) which are obtained from 1-, 2- and 5-methylcyclopentadiene and cyclopentadiene, respectively.The quantitative analysis of the adduct can be made on a basis of the ratio of the signal intensities of the olefinic protons in the adduct. The result shows that the adduct prepared under mild conditions mainly consists of three norbornene derivatives (Cn), (Dn) and (Fn), with a negligibly small amount of (E). When the adduct prepared under mild conditions is heated, it contains the exo isomers (Cx), (Dx) and (Fx). The ratio of the endo and the exo norbornene derivatives, i.e. ((Cn) + (Dn) + (Fn)):((Cx) + (Dx) + (Fx)), may be estimated from the signal intensities of the 5- and 6-protons.As the result of the analyses of the adducts which are obtained by heating at different temperatures the adduct prepared under mild conditions, the mole fraction of 2-methyl isomers (Dn) and (Dx), which is found to be 58 % in the adduct prepared at - 15°C, keeps on increasing with rising temperature and shows almost the same value, ∼86%, when heated above 150°C. Therefore, the equilibrium between 1-methyl and 2-methyl isomers does not change above 150°C. On the other hand, the isomerization from endo to exo isomers is not found below 110°C, and then exo isomers keep on increasing above 140°C.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030510
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 69
    Electronic Resource
    Electronic Resource
    Proton magnetic resonance spectrum of thiophen dissolved in a nematic solvent (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 583-587 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The PMR spectrum of thiophen dissolved in a nematic phase is reported. This spectrum has been analysed iteratively. The ratios of the various inter-proton distances determined in this study are in good agreement with those previously reported.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030513
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 70
    Electronic Resource
    Electronic Resource
    14N chemical shifts in the enamino ketone quaternary ammonium salts (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 589-594 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 14N chemical shifts were measured for a series of quaternary ammonium salts of enamino ketones. An upfield shift of the 14N resonance signals upon quaternization has been observed. The interpretation in terms of the approximate theory of nuclear magnetic shielding is given. The calculations for some model systems result in a general agreement with the experimental data.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030514
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 71
    Electronic Resource
    Electronic Resource
    Pentafluorobutane; an example of long-range five bond H—F coupling (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 599-604 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The complete analysis of the spectrum of 2,2,4,4,4-pentafluoro-n-butane is reported. From the sum of the vicinal proton-fluorine coupling constants an estimate of the conformational energy has been obtained and successively the long-range coupling of the individual conformers has been calculated.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030516
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 72
    Electronic Resource
    Electronic Resource
    Etudes RMN en Serie Heterocyclique - VIII:Mémoire précédent de cette série: J. Elguero, A. Fruchier et R. Jacquier J. Chim. Phys. 68, 1113 (1971). Effet des Dipivalomethanates de Nickel(II), Cobalt(II), Europium(III) et Praseodyme(III) sur les Deplacements Chimiques de quelques Derives du Pyrazoles (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 595-598 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The effects produced by four shift reagents on the proton magnetic resonance spectra of 1-methylimidazole and seven pyrazole derivatives have been determined. These results are discussed in the light of their usefulness in differentiating between structural isomers.
    Notes: On a déterminé l'effet produit par quatre réactifs de déplacement sur les signaux de sept derivés du pyrazole et sur ceux du methyl- 1 imidazole. Ces effets sont discutés en fonction de leur utilité pour différencier des structures isomères.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030515
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 73
    Electronic Resource
    Electronic Resource
    Spectroscopic studies on N,N-dimethylamides - IIIPart II, ref. 1. Amide-rotational barriers of N,N-dimethylbenzamides and -cinnamamides. A comparison of the NMR intensity ratio- and iterative total line shape methodPart of the thesis of K. Spaargaren, Amsterdam 1970. (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 605-614 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Amide-rotational barriers of a series of para-substituted N,N-dimethylbenzamides and -cinnamamides have been obtained by both the intensity ratio method, according to Rogers and Woodbrey,2 and an iterative total line shape analysis.From a comparison of the results, it is concluded that a discussion of rotational barriers obtained with the intensity ratio method should preferably be based on ΔGTC
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030517
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 74
    Electronic Resource
    Electronic Resource
    Spectroscopic studies on N, N-dimethylamides - IVPart III, ref. 1. An NMR total line shape study of substituent effects and medium effects on amide-rotational barriers of N,N-dimethylbenzamides and -cinnamamidesPart of the thesis of K. Spaargaren, Amsterdam 1970. (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 615-625 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Amide-rotational barriers obtained with a total line shape analysis of a series of para-substituted N,N-dimethylbenzamides and -cinnamamides are correlated with the result of an H. M. O. (Ω = 1·4) calculation. There is no difference in the activation parameters at a concentration of 0·25 M and 1 M in CDCI3 as a solvent.Despite the lower solvent polarity of chloroform (ε = 4·7) compared with acetonitrile (ε = 37·5) the rotational barriers in both solvents are about equal, probably due to hydrogen bonding in chloroform.The amide rotation rate appears to be very sensitive to traces of hydrochloric acid in a non-basic solvent like chloroform.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030518
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 75
    Electronic Resource
    Electronic Resource
    Forthcoming Meetings (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 635-635 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030520
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 76
    Electronic Resource
    Electronic Resource
    Carbon-13 chemical shifts of monosubstituted cyclohexanes (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 679-687 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The carbon-13 chemical shifts of monosubstituted cyclohexane derivatives are compared with those of aliphatic compounds. The polar substituents exert a similar influence on the α-, β- and γ-carbons in both series of compounds. The δ-effect is shown to be characteristic mainly to the cyclic compounds, however. The appearance of a δ-effect is discussed as a possible consequence of electron delocalization in alicyclic molecules. A correlation of these δ-effects with inductive parameters of the substituents is presented.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030606
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 77
    Electronic Resource
    Electronic Resource
    A new N-alkylation reaction - V:Part IV: Tetrahedron Letters 28, 2455 (1970). NMR investigations (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 689-691 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The structure elucidation of some isomeric imidazo(1,2-a)pyrimidones by NMR spectroscopy is described. The tautomerism of the compounds with non-substituted nitrogen is also discussed.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030607
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 78
    Electronic Resource
    Electronic Resource
    Configurational and conformational insights on exo- and en do-1, 4:3, 6-dianhydroglucitol mononitrate (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 693-701 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A PMR study of the 1,4:3,6-dianhydroglucitol mononitrates allows the easy attribution of the 2-exo- or 5-endo nitrate configuration to each of the isomers. Coupling data obtained in chloroform and in pyridine provide insight into their conformations. The solvent shifts indicate a hydrogen bridged solute-solvent complex in the exo-compound, but a random solvation for the endo-nitrate.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030608
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 79
    Electronic Resource
    Electronic Resource
    Dimers from α-alkoxybenzyl radicals. An NMR study (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 713-720 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: meso and dl Dimers (ArCHOR)2 where R is Me, Et, iPr, tBu, cyclohexyl and 1-adamantyl may readily be differentiated by their NMR spectra; the benzylic protons of the meso isomer always absorb at a slightly higher field than those of the dl isomer in each of the solvents used. Differences in chemical shift are discussed in terms of preferences in conformer distribution. The formation of equal amounts of both dimers from the corresponding radical ArCHOR shows that steric and polar factors are not important in influencing the dimerization. Magnetic non-equivalence due to the presence of asymmetric centres was found in some of the compounds discussed above.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030610
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 80
    Electronic Resource
    Electronic Resource
    The accidental equivalence of protons in 3-hydroxy-3-methylbutyrolactone: Solvent and temperature dependence (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 721-723 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The temperature or the nature of the solvent selectively affects the NMR equivalence of the protons at C-2 and C-4 in 1.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030611
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 81
    Electronic Resource
    Electronic Resource
    Rotational isomerism - XIIFor part XI, see Ref 1. Rotamer energies and 3JHF and 4JHH couplings in 1-chloro-2-bromo-2-fluoropropane (1) (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 725-732 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The complete analysis of the NMR spectrum of CH2Cl.CFBr.CH3 in CCl4 and acetone is given. The long range 4JHH couplings in this molecule differ considerably and surprisingly are both positive. An analysis of the solvent dependence of the couplings enables the rotamer couplings and energies to be obtained. The rotamer energies and their variation with solvent are in accord with quantitative predictions and results from similar halogenated ethanes. The values of the 4JHH couplings can be rationalised in terms of substituent electronegativity effects.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030612
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 82
    Electronic Resource
    Electronic Resource
    The difference in the barrier heights for internal rotation between amides and thioamidesA comment on the paper by Moriarty et al., Org. Magn. Resonance 3, 201 (1971). (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 733-735 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Evidence is presented which shows, contrary to the opinion expressed by Moriarty et al., that for electronic reasons internal rotation is substantially more hindered in thioamides than in amides.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030613
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 83
    Electronic Resource
    Electronic Resource
    Intensitätsformel für Hyperfeinstrukturlinien bei n aequivalenten Kernen mit beliebigem Spinmoment - I (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 325-330 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: As is well known, the relative intensities of NMR hyperfinestructure-lines (spin-spin-coupling) under the influence of n neighbouring protons (I = ½) are given by the binomial coefficients and Pascal's triangle. For n equivalent neighbouring nuclei with I 〉 ½ a simple equation for the evaluation of intensities is not known. On the other hand the determination of the high values out of the possible arrangements of the spins is very circumstantial.Arranging the values in n lines, one obtains a kind of ‘Pascal's triangles of higher order’, which show the following qualities: (a) They are symmetric, (b) The sum of the values in the nth line is always (2I + 1)n, (c) Each value in one of the triangles is calculable as the sum of r values of the preceding line. Thereby it is r = 2I + 1.For the evaluation of the vth value in the nth line of any one of the triangles a recursion-formula is given.Furthermore it is shown, that a direct evaluation, without the knowledge of the values in the preceding line, is also possible up to any high values of n and I by the equation: \documentclass{article}\pagestyle{empty}\begin{document}$$ x_r (n,\,v) = \sum\limits_{k = 0}^a {(- 1)^k} \left({\begin{array}{*{20}c} n \\ k \\\end{array}} \right)\left({\begin{array}{*{20}c} {n + r - kr - 2} \\ {n - 1} \\\end{array}} \right) $$\end{document} Thereby a is the greatest whole positive number ≦(v - 1)/r and ≦n.With the assumption, that the spin-spin-coupling J is small compared to the chemical shift Δv*, the intensity ratios of the lines can be calculated by the given equation in a simple way as is shown by some examples.
    Notes: Die relativen Intensitäten der kernmagnetischen Hyperfeinstrukturlinien sind bei n aequivalenten, benachbarten Protonen (I = ½) bekanntlich durch die Binomialkoeffizienten und das Pascalsche Dreieck gegeben. Bei n aequivalenten, benachbarten Kernen mit I 〉 ½ ist eine einfache Berechnungsformel für die relativen Intensitäten nicht bekannt, andrerseits ist die Ermittlung der sehr großen Zahlen aus den Anordnungsmöglichkeiten der Spins sehr umständlich.Ordnet man die Zahlen wiederum in n Reihen an, so erhält man ‘Pascalsche Dreiecke höherer Ordnung’. Sie sing (a) symmetrisch, (b) Die Summe der Zahlen der n-ten Reihe ist stets (2I + 1)n und (c) Es ergibt sich jede Zahl in irgendeinem der Dreiecke als Summe der r darüberstehenden Zahlen, wobei r = 2I + 1 ist.Für die Berechung der v-ten Zahl in der n-ten Reihe eines beliebigen Dreiecks höherer Ordnung wird eine Rekursionsformel angegeben.Weitergehend wird gezeigt, daß auch eine direkte Berechnung, ohne Kenntnis der Zahlen der voraufgehenden Reihe, bei beliebig hohen Werten von n und I aus der Beziehung: \documentclass{article}\pagestyle{empty}\begin{document}$$ x_r (n,\,v) = \sum\limits_{k = 0}^a {(- 1)^k} \left({\begin{array}{*{20}c} n \\ k \\\end{array}} \right)\left({\begin{array}{*{20}c} {n + r - kr - 2} \\ {n - 1} \\\end{array}} \right) $$\end{document} möglich ist. Darin ist a die größte ganze, psotive Zahl ≦(v - 1)/r und ≦n.Unter der Voraussetzung, daß die Hyperfeinstruktur-Aufspaltung J klein gegenüber der chemischen Verschiebungsdifferenz Δν* ist, lassen sich die relativen Intensitäten der Hyperfeinstrukturlinien aus der Formel in sehr einfacher Weise berechnen, wie an einigen Beispielen gezeigt wird.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030309
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 84
    Electronic Resource
    Electronic Resource
    The fluorine magnetic resonance spectrum of poly(vinyl fluoride)Contribution No. 1777 from the Central Research Department. (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 373-377 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: High resolution fluorine magnetic resonance spectra have been obtained for poly(vinyl fluoride) at elevated temperature. Proton noise-decoupling and time-averaging techniques have given new tacticity and sequence information.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030315
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 85
    Electronic Resource
    Electronic Resource
    Chemical polarization of nuclei. PMR spectra of decomposition products of dimethyl peroxydiphthalate (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 379-381 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Chemical polarization of protons was observed in methyl benzoate formed during the thermal decomposition of dimethyl ester of peroxydiphthalic acid. The polarization pattern of methyl benzoate aromatic protons was very different in this case from that observed during the thermal decomposition of acetyl benzoyl peroxide. The unpolarized products formed from the methoxy radical, CH2O and CH3OH, were found in the mixture of decomposition products of this peroxide and were identified by means of PMR spectroscopy.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030316
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 86
    Electronic Resource
    Electronic Resource
    Structure des Complexes de Meisenheimer Complexes de Courte Duree de Vie et Complexes Stables Formes par Action des Ions Méthoxydes sur les Dinitro-4,6 Anisoles X-2 Substitues (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 361-372 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The NMR study of the reaction of methoxide ions on several substituted 2-X-4,6-dinitroanisoles (X = F, Cl, CF3, CN) permitted the identification of various Meisenheimer complexes formed by the attack of CH3O- ions on the non-substituted 5- and 3-carbons. The shortlived 1,5- and 1,3-complexes undergo a fast conversion to the stable 1,1-complexes.The chemical shifts of anisoles and complexes are dependent on electronic and steric effects of the X-substituent. The influence of the negative charge held by the ring and the geometrical changes of the skeleton are shown by a comparison between the NMR parameters of anisoles and the corresponding complexes.When X = F, a study of the relative signs of the coupling constants shows that 3J(F—H) and 5J(F—H) are of opposite signs for the anisole and the 1,1-complex.
    Notes: L'étude RMN de l'interaction des ions CH3O- avec les dinitro-4,6 anisoles X-2 substitués (X = CN, CF3, Cl, F) a permis d'identifier divers complexes de Meisenheimer résultant de l'attaque des ions CH3O- sur les carbones -5 et -3 non substitués. Ces complexes -1,5 et -1,3, dont la durée de vie est très courte, se transforment rapidement au profit des complexes stables -1,1. Les déplacements chimiques des anisoles et des différents complexes reflètent les effets électroniques et stériques des substituants X. L'influence de la charge négative portée par le cycle et les modifications géométriques du squelette sont mises en évidence en comparant les paramètres RMN des anisoles et des complexes correspondants. Lorsque X = F, l'étude des signes des constantes de couplage montre que 3J(F—H) et 5J(F—H) sont de signes contraires dans l'anisole et dans le complexe -1,1.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030314
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 87
    Electronic Resource
    Electronic Resource
    Distortion analysis of severely flattened rings (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 389-403 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The NMR spectra of the nonaromatic protons in several benzo-substituted five- and six-membered rings have been analyzed at 60- and 90-MHz. The vicinal coupling constants from the—CH2—CH2—fragments give a quantitative assessment of the degree of ring flattening. The distortions are discussed in terms of the structural components of the molecules.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030403
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 88
    Electronic Resource
    Electronic Resource
    NMR parameters of sulphur heterocycles: Solvent and concentration effects for thiophen and related systems (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 405-416 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Infinite dilution data for six sulphur heterocycles have been obtained from second order analyses of their NMR spectra in CS2, CDCl3, CD3COCD3, or C6D6. Use of LAOCOON3 leads to accurate chemical shifts, but substantial errors remain in some of the coupling constants. Evidence is presented of specific association of chloroform with the sulphur heterocycles and of the interaction of acetone with the sulphur atom. An apparently anomalous geometry for the complex of benzene with thiophen and with other solutes is discussed. Dilution effects are considered in relation to the formation of solute dimers.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030404
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 89
    Electronic Resource
    Electronic Resource
    Conformational studies on pyranoid sugar derivatives by NMR spectroscopy. Correlations of observed proton - proton coupling constants with the generalized Karplus equationFor previous papers in this series, see refs. 1 to 5 and references cited therein. (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 417-427 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Proton spin-spin coupling values measured for a wide range of tetrasubstituted tetrahydropyran ring-systems obtained from aldopentopyranose sugars have been correlated with values calculated from a generalized version of the Karplus equation which takes into account the electronegativities of the various atoms in the molecule and the configurations of these substituents. Minor discrepancies between observed and calculated values can be attributed to slight flattening of the tetrahydropyran ring as a result of steric interactions of the substituents. The magnitude of the geminal coupling J5e,5a of these aldopentopyranose derivatives provides a rough measure of the conformational population; when H-4 is axial [Cl(D) or 1C(L) conformation] J5e,5a is ∼10.9 Hz, and is ∼13.4 Hz when H-4 is equatorial [1C(D) or Cl(L) conformation].
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030405
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 90
    Electronic Resource
    Electronic Resource
    The NMR spectra of some 1,3-oxathians and the influence of heteroatoms on the coupling constants of adjacent protons (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 37-43 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The preparation of 4-phenyl-1, 3-oxathian, 6-methyl-1, 3-oxathian, and some of their 2-substituted derivatives is described. Significant features of their NMR spectra are discussed with particular reference to the influence of the heteroatoms on the coupling constants of adjacent protons.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030106
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 91
    Electronic Resource
    Electronic Resource
    Isomérie Polyédrique dans des Spirophosphoranes Possédant le Groupement P—H (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 45-74 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: We have studied the temperature dependence of NMR spectra of six spirophosphoranes of the general formula: Experimental data show intramolecular isomerism which was explained by pseudo-rotation mechanism (Berry, Lit. 1).In all cases except one we also observed tautomerism between spirophosphorane and phosphite forms.
    Notes: Nous avons étudié la variation, en fonction de la température, des spectres de RMN de six spirophosphoranes des types: Les résultats expérimentaux indiquent l'existence d'une isomérie intramoléculaire que nous avons interprétée en adoptant le mécanisme de pseudo-rotation proposé par Berry.1Dans tous les cas, sauf un, le déplacement de l'équilibre tautomère spirophosphorane ⇌ phosphite s'ajoute an phénomène d'isomérie observé.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030107
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 92
    Electronic Resource
    Electronic Resource
    A systematic approach to the AA′BB′, AA′BB′MX and derived systems in nuclear magnetic resonance (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 83-99 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The AA′BB′ and AA′BB′MX nuclear magnetic resonance spin systems for I = ½ nuclei have been analysed. Expressions for the transition frequencies and intensities have been obtained which have the maximum accuracy consistent with practicable use. The analyses have been applied respectively to a hypothetical AA′BB′ nuclear spin system and to the two molecules para- fluoro-phenyldichlorophosphine and tris-para-fluorophenylphosphine. Inconsistencies in earlier treatments of the AA′BB′ system have been clarified.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030109
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 93
    Electronic Resource
    Electronic Resource
    Long-range proton-proton interactions through epoxidesThis paper is Part IV of the series ‘Analysis by Nuclear Magnetic Resonance’. For Part III, see ref. 1. (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 193-200 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Double and triple nuclear magnetic resonance experiments performed at 100 MHz demonstrate the existence of long range 1H - 1H couplings through epoxides. In a series of epoxycontaining sesquiterpenoids, interactions between protons separated by up to six sigma bonds were detected. These interactions may have origins similar to the well-known allylic and homoallylic couplings found in carbon-carbon double bonded compounds, although they are much smaller in the epoxy systems. We propose to name them as ‘epoallylic’ and ‘epohomoallylic’ interactions. Some couplings are observed directly, whereas in other cases only an improvement in resolution is seen during multiple irradiation experiments. Even in these latter cases the areas of the observed peak do not change upon multiple irradiation which demonstrates the absence of nuclear Overhauser effects. The stereochemistry of some asymmetric centers of the compounds studied is deduced from the spectra.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030205
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 94
    Electronic Resource
    Electronic Resource
    Solvent effects in nuclear magnetic resonance spectra of some pyrazines, pyrimidines and their N-oxides (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 217-220 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The benzene-induced solvent effects upon the proton chemical shifts of various pyrazines, pyrimidines and their N-oxides are described. Larger chemical shift effects, implying closer benzeneheterocycle association, are noted in the N-oxides as compared to the non-oxidized heterocycles.The solvent-induced chemical shift changes can be used to establish the site of N-oxidation in those instances where different isomers can be formed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030207
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 95
    Electronic Resource
    Electronic Resource
    The NMR-spectrum of benzaldehyde partially oriented in the nematic phase (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 243-248 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The NMR spectrum of benzaldehyde oriented in the nematic phase of a mixture of p-(p-ethoxyphenylazo)phenylheptanoate and p-(p-ethoxyphenylazo)phenylundecylenate is analysed. It is demonstrated that the data are inconsistent with models in which the aldehyde group freely rotates or has minimum energy when it is perpendicular to the ring plane. The barrier height to rotation, however, cannot be obtained, nor is it possible to discriminate between the two possible solutions in which the averaging planar forms do or do not reorient in the liquid crystal between successive internal rotations.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030209
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 96
    Electronic Resource
    Electronic Resource
    Chemical ionization mass spectrometry of complex molecules - VI:For Part V see Ref. 1. Peptides (1971)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 5 (1971), S. 19-31 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The chemical ionization mass spectra of a series of simple peptides containing six or fewer amino acids have been studied. Using methane as the reactant gas we found cleavage of the peptide bond occurs in two ways, yielding either the acyl carbonium ion or the complementary ammonium ion. The observation of both types of fragments permits the determination of the amino acid sequence of the peptide. The ammonium ions provide an additional sequence determining route compared to that available from electron-impact spectra. ‘Sequence-determing ions,’ especially the quasimolecular ion at m/e [M+1] are usually more intense than in the electron-impact mass spectra.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210050104
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 97
    Electronic Resource
    Electronic Resource
    The mass spectra of N-acyliminopyridinium and isoquinolinium betaines (1971)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 5 (1971), S. 61-71 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectral fragmentation behaviour of N-acyliminopyridinium and isoquinolinium betaines has been investigated. Major fragmentations of the pyridinium betaines can be rationalized in terms of charge localization on the pyridinium nitrogen. The most prominent process is α-cleavage followed by loss of NCO to furnish a pyridine ion. The electron-impact induced fragmentation of N-benzoyliminopyridinium betaine (I) was compared with that of thermolysis. The completely analogous behaviour has been observed in the corresponding isoquinolinium betaines.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210050108
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 98
    Electronic Resource
    Electronic Resource
    A novel fragmentation of substituted 1,2-diphenyl-ethanes induced by electron bombardment (1971)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 5 (1971), S. 95-97 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210050113
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 99
    Electronic Resource
    Electronic Resource
    1,4 elimination of C6H6 in the mass spectral fragmentation of 1-phenyltetralin (1971)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 5 (1971), S. 99-101 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210050114
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 100
    Electronic Resource
    Electronic Resource
    Studies on the syntheses of azole derivatives - V:For Part IV, see Ref. 1. The mass spectra of 1,2,4-triazoles and oxadiazoles (studies on the syntheses of heterocyclic compounds - CCCLXXIVFor Part CCCLXXIII, see Ref. 2.) (1971)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 5 (1971), S. 117-122 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron-impact induced fragmentation of twenty 3-alkyl-1-phenyl-Δ2-1,2,4-triazolin-5-ones, three 1-phenyl-1,2,4-triazolin-3,5-diones and ten 2-alkyl-4-phenyloxadiazolin-5-ones has been studied by conventional mass spectrometry. The major cleavages take place in the 1-phenyl-Δ2-1,2,4-triazolin-5-one nucleus, producing three major fragment ions. 4-Phenyloxadiazolin-5-ones exhibit a similar fragmentation pattern to 1-phenyl-Δ2-1,2,4-triazolin-5-ones. Furthermore, several additional fragmentation processes are observed in the case of specific 1,2,4-triasolines.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210050203
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...