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  • 1995-1999
  • 1970-1974  (410)
  • 1970  (410)
  • Analytical Chemistry and Spectroscopy  (346)
  • Computational Chemistry and Molecular Modeling  (64)
  • Nuclear reactions
Source
Material
Years
  • 1995-1999
  • 1970-1974  (410)
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Multi-configuration SCF calculations on LiH (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 97-107 
    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: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040109
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular formation and electron correlation in HeH+ (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 431-450 
    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-centre CI wave function for HeH+ reported by Stuart and Matsen for 0.1 ≤ R ≤ 5.0 has been analysed in detail from the viewpoint of molecular formation. Further, by means of a natural orbital analysis, it was possible to obtain some measure of the electron correlation contained within such wave functions for various R values. These effects were illustrated by means of a series of difference maps for the electron density. One- and two-particle expectation values were obtained as a function of R. Thus, it was possible to study several aspects of the influence of the proton on the electron charge cloud as we pass from He through to the united atom Li+. The occupation numbers within the natural expansions were compared with those which arise from a similar analysis of a two-centre wave function for HeH+. The “character” of such wave functions for HeH+, and also for He and Li+, were analysed and compared.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040409
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  • 3
    Electronic Resource
    Electronic Resource
    A study of dynamic quadrupolar and octupolar excitations and calculations on excited d and f states of atom and ions: He-sequence (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 465-486 
    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 quadrupolar and octupolar distortion of the ions in the He-sequence caused by an external electro-magnetic field has been studied by a variation-perturbation method in the Hartree-Fock scheme. For certain frequencies singularities appear in the response of the system to the perturbation. Approximate representations for the excited d and f states have been obtained from a study of these resonances. Such a perturbation calculation has the advantage that representations of the different excited states are obtained independently. The orthogonality to all the lower lying levels of the same symmetry is not required. The only source of inaccuracy implicit in the procedure lies in the improper consideration of the inter-electronic interaction. This is corrected for by an independent calculation, which is again formulated in terms of a perturbation treatment. The resulting wave functions for the excited states are accurate in the Hartree-Fock model. Expectation values of several operators have been calculated with these corrected wave functions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040503
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  • 4
    Electronic Resource
    Electronic Resource
    The generalized separated electron pair model. 1. An application to NH3 (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 365-387 
    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 utility of the separated electron pair (SEP) model (strongly orthogonal geminals) is examined quantitatively, for pyramidal and planar nuclear configurations of the NH3 molecule. The best SEP wave function computed for each species is capable of recovering about half of the correlation energy obtained by a fairly accurate configuration interaction (CI) calculation, (corresponding to roughly 25% of the total molecular correlation energy). It is illustrated that the model can be systematically extended with only a modest effort to yield more accurate results (about 40% of the total correlation energy). The fact that the corrections to the SEP model have a simple physical interpretation suggests that this model may be a useful starting point for “brute force” CI calculations on larger chemical systems.
    Additional Material: 23 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040404
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  • 5
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    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.560040501
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  • 6
    Electronic Resource
    Electronic Resource
    Announcements (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 451-452 
    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.560040410
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  • 7
    Electronic Resource
    Electronic Resource
    A new SCF procedure and its applications to ab initio calculations of the states of the fluorosulphate radical (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 503-518 
    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: Ab initio calculations using a small Gaussian basis set, including 3d orbitals on the sulphur atom, have been performed on the fluorosulphate radical and the related ions SO3F+ and SO3F-. A new SCF procedure is described and applied to the open shell cases discussed here. The results are compared with recent CNDO calculations and with the experimental transition energies of the radical.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040505
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  • 8
    Electronic Resource
    Electronic Resource
    Comparison of two perturbation methodsResearch supported in part by grants from the National Research Council of Canada and the Ontario Department of University Affairs. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 519-527 
    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: Polikanov's perturbation method for the solution of the radial Schrödinger equation is shown to be equivalent to the usual Rayleigh-Schrödinger method but with full normalization instead of intermediate noralization. The energy corrections are shown to be the same to all orders. The computational advantages of Polikanov's method are discussed. The method is illustrated by considering the two-electron ions in the Hartree-Fock approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040506
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  • 9
    Electronic Resource
    Electronic Resource
    Molecular modelling with spherical Gaussians (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 533-539 
    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 mathematical model of a molecule is proposed. The electronic structure is described using a molecular orbital wave function constructed from a small number of spherical Gaussians with optimized parameters. The models exhibit the desirable properties of numerical stability, objectivity and transferability. Results are given for CH4, C2H6, cyclo-propane, H2O, CH2O and C2H4. They can be given a chemical interpretation in terms of chemical bonds, lone pairs and atomic cusps.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040508
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  • 10
    Electronic Resource
    Electronic Resource
    Comment on a perturbation treatment of the ground state of two-electron atoms using the coordinates r〈 and r〉 (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 1-3 
    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 perturbation variation treatment of two-electron atoms using exp (-αr〈 - βr〉) as the zeroth order wave function is presented. The parameters α and β are variationally determined and the results are compared with the “physical” choice α = Z, β = Z - 1, and with Z-1 theory. The energy is given through fifth order in the perturbation.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040102
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  • 11
    Electronic Resource
    Electronic Resource
    Wellenmechanische Behandlung der Protonisierung von F- und CH3-monosubstituierten Äthylenen (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 529-532 
    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 systems C2H4F+ and C2H4CH3+ have been investigated by the SCF-MO-P (LCGO) method. It will be shown that the results agree with the empirical rule of Markownikoff. An explanation of the rule of Markownikoff is given by means of the computed results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040507
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  • 12
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    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.560040601
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  • 13
    Electronic Resource
    Electronic Resource
    A study of some potential energy functions for diatomic molecules (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 579-586 
    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 detailed study of the performance of the Morse, the Hulburt--Hirschfelder and the Lippincott potential energy functions has been carried out by comparing them with the Rydberg-Klein-Rees potential energy curves for a number of electronic states of various diatomic molecules. Further, by employing the above potential energy functions, the radial Schrödinger equation has been solved for the vibrational energy levels, G(v), and the vibrational wave functions, ψv. The latter have been employed to determine the rotational constants, Bv, for the individual vibrational energy levels. Then the molecular constants, we, wexe, weye, Be, αe and γe for the various electronic states, have been computed by using the values of G(v) and Bv. A comparison of the molecular constants derived in this manner with the experimental ones reveals better agreement, in most cases, than that reported by previous workers.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040605
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  • 14
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    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.560040101
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  • 15
    Electronic Resource
    Electronic Resource
    A multi-configuration LCAO-MO study for complex unsaturated molecules. II. Application to the benzene cationThe material in this paper is taken from a thesis submitted by M. Nakayama in partial fulfilment of the requirements for the doctor's degree at Tokyo Kyoiku University. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 43-55 
    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 method of the MC-LCAO-MO approach, described in the preceding paper, is further applied to the benzene cation. Through the iteration process the π-electron energies and the molecular shapes are computed for the ground and two lowest excited states of the cation in both D6h and D2h geometries. A remarkable fact obtained is that a comparatively small variation of the geometrical structure (c. 0.010 - 0.013 Å bond length difference) brings about a considerable change of the energy value (c. 0.85 - 1.25 eV).The π-electronic excitation energies obtained from the iteration process are compared with the transition energies calculated from the usual method in which the structures of the excited states are assumed to be the same as the corresponding ground state structures. The difference in the excitation energy between the cation and the anion, and the CI effect on the excited states, are discussed. It is found that the doubly excited configurations play an important role in CI, which is somewhat different from that of the singly excited configurations. The stabilization energy due to the Jahn-Teller distortion is estimated for the ground state of the cation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040105
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  • 16
    Electronic Resource
    Electronic Resource
    Die Konvergenz der Brillouin-Wigner Störungsrechnung (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 149-172 
    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: It is the aim of the present paper to give a mathematically oriented foundation of BW-perturbation theory, which is along the lines of Kato's previous work for RS-perturbation theory. For this purpose we firstly derive the expressions of BW-perturbation theory by the use of the contour integral method (Kap. I). In Kap. II sufficient criteria for the convergence of BW-perturbation theory are derived and applied to the 1/Z-expansion of the isoelectronic series of the He atom. The characteristic differences of the derivation and convergence properties of the two different kinds of perturbation theory are discussed in detail.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040204
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  • 17
    Electronic Resource
    Electronic Resource
    Books received (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 219-221 
    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.560040209
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  • 18
    Electronic Resource
    Electronic Resource
    Solution of the Hartree-Fock problem by expansion onto nested basesAided by research grants to the Johns Hopkins University from the National Science Foundation (Grant No. GP-8702) and the National Institutes of Health (Grant No. 5 R01 GM14470). (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 245-255 
    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 solving the Hartree-Fock problem in a finite basis set is derived, which permits each orbital to be expanded in a different basis. If the basis set for each orbital φi contains the basis functions for the preceding orbitals, φi-1, φi-2,… φ1, then the φi form an orthonormal set. One advantage over the standard Hartree-Fock method is that a different long range behavior for each orbital, as for example is required in the Hartree-Fock-Slater method, can be forced. A calculation on the ground state of beryllium is performed using the nested procedure. Very little energy is lost because of nesting, and the node in the 1s orbital disappears.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040303
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  • 19
    Electronic Resource
    Electronic Resource
    Determination of the non-zero components of property tensors in environments of low symmetry (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 389-395 
    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 group-theoretical method is presented whereby the number and identity of the non-zero components of a property tensor in a (molecular or crystalline) environment of low symmetry may be determined.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040405
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  • 20
    Electronic Resource
    Electronic Resource
    Decoupling conditions for the vibronic equation in dimers (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 427-429 
    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 analytical conditions are obtained and discussed under which the vibronic equations for dimers can be decoupled.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040408
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  • 21
    Electronic Resource
    Electronic Resource
    On energy bounds derived from the conjugate eigenvalue problemThis work was supported by national science foundation grant GP-12832, National Aeronautics and Space Administration Grant NGL 50-002-001, and in part by the Mathematics Research Center, U.S. Army, under Contract DA-31-124-ARO-D-462. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 453-463 
    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 upper bound for E0, which has been derived from the conjugate eigenvalue problem by Hall, is discussed. It is emphasized that the bound is only guaranteed when V is negative-definite. An alternative bound is presented which is free from this restriction, and the underlying iterative procedure is given. Hall's result is generalized to admit internuclear distances, and the theory is illustrated by a one-dimensional system with delta-function potentials. Some disadvantages of the approach are mentioned.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040502
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  • 22
    Electronic Resource
    Electronic Resource
    Gaussian molecular orbital calculations of the barrier to internal rotation in the ethyl cationResearch Supported by the United States Atomic Energy Commission. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 625-630 
    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: Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C2H5+. The best total energies obtained for these geometries were -78.170692 a.u. and -78.170674 a.u. respectively, corresponding to a barrier to internal rotation of 1.8 × 10-5 a.u. or 11 kcal/mole. An analysis of the charge density matrix indicates that charge is distributed in these molecules in a manner consistent with the concept of hyperconjugation.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040609
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  • 23
    Electronic Resource
    Electronic Resource
    Announcements (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 631-631 
    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.560040610
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  • 24
    Electronic Resource
    Electronic Resource
    Study of the electronic structure of alternant radicals by the DODS method (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 57-72 
    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 polarization of closed shells in an alternant radical due to the field of its unpaired electron is discussed. It is shown that the Hartree-Fock solution is unstable relative to a small perturbation caused by polarization of closed shells in a long polyene radical. Its ground state is found to be antiferromagnetic with a forbidden zone in the spectra of one-particle excitations.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040106
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  • 25
    Electronic Resource
    Electronic Resource
    Full configuration interaction for the benzyl radical (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 73-87 
    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 electronic structure of the benzyl radical in its ground state has been computed using a model Hamiltonian due to Pariser-Parr with full configuration interaction as well as with different truncated configurational sets built on SCF open-shell orbitals. The correlation energy corresponding to this model was found to be equal to -0.929722 eV. With the singly excited configurations only 18% of this energy is taken into account. By extending the basis to include the doubly excited configurations one can account for 94% of the correlation energy. An analysis of the accuracy of the proton hyperfine splitting calculation caused by inaccurate computation of the wave function is given. If only singly and even doubly excited configurations are taken into account one cannot hope to obtain splittings with an accuracy of more than 0.5 g. Inclusion of triply excited configurations lowers this error by one order. In addition, the use of the simple McConnell relation may lead to an error in splitting calculations of no less than 1.5 g.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040107
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  • 26
    Electronic Resource
    Electronic Resource
    Small, simultaneous adjustments of orbital exponents in LCAO-MO-SCF calculations using self-consistent perturbation theory (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 89-95 
    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: Self-consistent perturbation theory is introduced to facilitate making small, simultaneous variations in orbital exponents. This is accomplished by interpreting these variations as perturbations on the quantum mechanical system. The minimum-energy condition yields a set of linear equations for the desired exponential corrections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040108
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  • 27
    Electronic Resource
    Electronic Resource
    Announcements (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 121-121 
    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.560040111
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  • 28
    Electronic Resource
    Electronic Resource
    Valence structures for N2O4. III (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 173-189 
    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: Further energies for types of N2O4 valence structures (or valence formulae) are reported. The results indicate that two sets of formulae might give satisfactory distributions of the mobile σ-electrons. These are (i)Resonance between covalent and ionic formulae ((B) and (D) of Part II[8]);(ii)A non-paired spatial orbital formula ((F) of Part II [8]).One estimate of the σ-bond order for the NN bond is 0.4-0.5. For this, (i) is to be preferred, because it involves a much lower energy than (ii). But should the order be about 0.7, the energies of (i) and (ii) are similar, and both descriptions are satisfactory.The ionic formula of (i) involves non-localized bonding for the NO2+ moiety. It may be replaced by a formula with localized bonds, and an almost identical energy.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040205
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    Electronic Resource
    Electronic Resource
    Brackets to the eigenvalues of the Schrödinger equation, part 1. Tridiagonal matrices (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 257-270 
    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 upper and lower bounds to the first few eigenvalues of a very large or infinite tridiagonal matrix H is studied. Those eigenvalues of a comparison-matrix Mn which are lower than a characteristic limit, together with the corresponding eigenvalues of the variational matrix Hn are shown to bracket exact eigenvalues of H. Mn differs from Hn only in the last off-diagonal element and is easily obtained from H. Sufficient conditions for lower bounds are based on a low estimate of the characteristic limit. For increasing dimensions n, the lower bounds approach the exact eigenvalues from below. As a numerical illustration, brackets to the known eigenvalues of the harmonic oscillator with a linear perturbation are calculated.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040304
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  • 30
    Electronic Resource
    Electronic Resource
    Optimum hybrid orbitals in localized orbitals (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 271-287 
    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: Using the criterion for maximizing the projection of localized bond orbitals onto the space spanned by the occupied MO's, a method for constructing hybrid orbitals of a molecule is described. For illustration purposes the method is applied to single-determinant closed shell wave functions, calculated by means of ab initio and semiempirical procedures, for the molecules of methane, acetylene, ethylene, ethane, propylene, butadiene, ammonia and hydrogen cyanide. The predictions of hybridization are briefly discussed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040305
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  • 31
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    Theoretical calculations on σ-systems, part 1: Ethers and chloro-substituted ethers (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 347-353 
    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 charge on each atom of some ethers and chloro-substituted ethers, their dipole moments and the quadrupole coupling constants of the chloroethers have been calculated with the method suggested by Del Re. There appears to be an intimate connection between the charge density on the oxygen atoms and the capacity of forming hydrogen bond.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040402
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  • 32
    Electronic Resource
    Electronic Resource
    A minimum principle for molecular systems allowing the use of discontinuous wave functions (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 5-20 
    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 the minimum principle proposed for atomic systems by Hall, Hyslop and Rees [1] is generalized to molecules. It is shown that this generalization retains the advantage of admitting the use of a larger class of trial wave functions, for example those with discontinuities, than is possible in the usual minimum energy principle. The further advantage that the upper bounds obtained by this treatment are always at least as good as those of the Rayleigh-Ritz method is also preserved.The theory is applied to the H2+ ion, potential energy curves are obtained for various “cut-off” wave functions, and the equilibrium internuclear distance is calculated. The optimization of the “cut-off” region so that the upper bound is minimized is also discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040103
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  • 33
    Electronic Resource
    Electronic Resource
    Fifth-rank molecular polarization tensors (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 413-425 
    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: Fifth-rank molecular polarization tensors are discussed in terms of their tensor group which includes both the spatial symmetry and the permutation symmetry of the suffixes. This latter may be described by certain four-dimensional point groups, which in the nontotally symmetric cases may be projected into three-dimensional space. The study leads to a determination of the number of independent components of these tensors and a discussion of the types of phenomena which they may be expected to produce.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040407
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  • 34
    Electronic Resource
    Electronic Resource
    Transition probability and oscillator strength by perturbation theory: 1s3p 1,3P-1s3d 1,3D Transition in helium isoelectronic sequence (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 541-543 
    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: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040509
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  • 35
    Electronic Resource
    Electronic Resource
    Critical point, singularities and extrapolations in the helium iso-electronic sequenceSponsored in part by the United States Air Force Office of Scientific Research under Grant No. USAF OSR-70-1886 and in part by the Swedish Natural Sciences Research Council. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 571-578 
    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 Z-expansion of two-electron systems is analyzed with the Padé technique with emphasis on establishing analytical properties of the function E(Z) formally associated with the power series expansion. The concept of critical point in this connection is stressed. For this sequence it occurs at Zc = 0.911246 with E(Zc) = -0.415184. The structure of E(Z) for Z 〈 Zc is investigated.The use of Padé approximants to extrapolate values of electron affinities is emphasized.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040604
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  • 36
    Electronic Resource
    Electronic Resource
    A perturbed generalized eigenvalue equation for the helium atom (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 613-623 
    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 and this is solved perturbatively for the ground state. The zero order equation is taken to be that of a “six-dimensional hydrogen atom” since, in generalized eigenvalue form, this has a discrete spectrum. Although the zero-order wave function is very poor and gives only 86% of the energy the perturbation procedure is able to improve this to 99% through third-order.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040608
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  • 37
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    Electronic Resource
    Methods for correlating molecules and some optimized valence configuration results on the diatomic molecules Li2, Be2, B2 C2, N2, F2; BN, BeO, LiF, HeNe; CO and BF (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 633-635 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040611
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  • 38
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    Hartree-Fock MO-LCAO equations with charge-dependent atomic integrals (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 289-295 
    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 Hartree-Fock equations are derived in the MO-LCAO approximation for the case when the integrals (except overlap integrals) over the atomic orbitals are charge-dependent. It is shown that inclusion of the overlap matrix in the iterative procedure gives equations which are too complicated for the simple model under consideration. The approach is applied to the VESCF method in the PPP scheme.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040306
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  • 39
    Electronic Resource
    Electronic Resource
    Ab initioUHF calculations on the vinyl radical (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 337-339 
    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: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040310
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  • 40
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    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.560040401
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  • 41
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    A multi-configuration LCAO-MO study for complex unsaturated molecules. I. General theory and its application to the benzene anionThe material in this paper is taken from a thesis submitted by M. Nakayama in partial fulfilment of the requirements for the doctor's degree at Tokyo Kyoiku University. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 21-42 
    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 multi-configuration LCAO-MO approach using a π-bond order-bond length linear relation is introduced to predict the geometrical structures for the electronic ground and excited states of unsaturated hydrocarbons. The procedure is designed to include configuration interaction in each iterative computation where the π-electron approximation is employed under the Pariser-Parr type semi-empirical treatment.The π-bond order-bond length relation is determined as rpq = 1.523 - 0.193Ppq, when the bond lengths of ethylene, benzene and naphthalene are used and the groundstate functions including the singly and doubly excited configurations are taken into account to obtain the bond orders Ppq.The iterative calculation is applied to the ground state and the two lowest excited states of the benzene anion in both D6h and D2h molecular geometries. The geometrical structures and the π-electron energies are computed for the ground and excited states of the anion; for the latter, two types of configuration species are used. It is found that the first lowest excited state is not subjected to the Jahn-Teller effect and the calculated excited state energies do not agree with the observed values (c. 1.0 ∼ 2.5 eV higher than the observed values). The latter point is discussed in detail. It is also found that the resultant ground state energy depression due to configuration mixing is not very large and the two types of configuration species used give different CI effects on the energy levels of the two lowest excited states of the anion.Finally, the stabilization energy due to the Jahn-Teller distortion is estimated for the ground state of the anion.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040104
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  • 42
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    Inter-level differences in iron group atomic systems in the extended method of calculation (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 333-335 
    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 extended method of calculation has been applied to calculate the inter-level differences of the shell of 3d-electrons in the iron group atomic system. The hydrogen-like radial orbitals have been used. The results are compared with those obtained by ordinary methods of calculation as well as with experimental data.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040309
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  • 43
    Electronic Resource
    Electronic Resource
    Gaussian overlap approximation in the projected Hartree-Fock method (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 355-363 
    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 approximate calculation of matrix elements with respect to projected Hartree-Fock wave functions is proposed. The method is tested on some calculations in the many-parameter AMO method. It is found that the approximation reduces the amount of work, involved in the evaluation of the energy, by a factor of five and that it reproduces the exact values to within a few per cent.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040403
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  • 44
    Electronic Resource
    Electronic Resource
    Le Couplage Vibronique dans une Chaine Linéaire de Molecules Etudié par une Méthode Auto-Cohérente (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 397-411 
    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: We describe the correlation diagram of a linear crystal, in the traditional framework of the vibronic coupling. All lattice normal modes, except the symmetrical mode, are coupled to the excitation transfer. We therefore propose an iterative method, where every mode “sees” an effective coupling arising from the interaction of the other modes with the electronic excitation. This method is applied to a simple case (the pentamer) and the results are compared with the exact solution. In the weak coupling case this procedure gives the vibronic band structure and in the strong coupling case, the electronic band accompanied by vibrational excitations. These results show that the method employed represents an interpolation approach.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040406
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  • 45
    Electronic Resource
    Electronic Resource
    Extended group function calculations for H2O, NH3 and CH4 (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 487-501 
    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 expressed as antisymmetrized products of strongly orthogonal geminals have been evaluated for H2O, NH3 and CH4. The geminals have been expressed as linear combinations of 2 × 2 detors constructed with localized SCF-MO's. Several ground state observables have been computed together with the electric polarizabilities and magnetic susceptibilities. In addition, a configuration interaction calculation limited to all possible double group excitations has been carried out.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040504
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  • 46
    Electronic Resource
    Electronic Resource
    Successive partitioning technique and Feenberg perturbation theorySponsored by the Swedish Institute and by the Swedish Natural Sciences Research Council. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 545-559 
    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: Successive partitioning technique, when based on a modified bordering method for solving a system of linear equations and a relation for the inverse of a partitioned matrix leads to Feenberg's perturbation theory. This sheds light on the properties of the expansion, its bracketing properties and the nature of the “counting operators” used sometimes in this connection.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040602
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  • 47
    Electronic Resource
    Electronic Resource
    The theoretical treatment of the Li2-molecule (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 603-612 
    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 Li2 molecule is treated both with the method of moments and with the method of energy variation for the following distances of the nuclei R = 2aH, 4aH, 6aH, 8aH and 10aH. The calculations have been performed with the Hartree-Fock method (HF) and with the method of pseudo-potentials (PSP). The results show that the HF method and PSP method lead practically to the same result. This may be important in the treatment of more complicated molecules.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040607
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  • 48
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    Electronic Resource
    Books received (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 123-124 
    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.560040112
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  • 49
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    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.560040201
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  • 50
    Electronic Resource
    Electronic Resource
    Self-consistent calculation of excited 1P state wave functions of atoms (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 139-147 
    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 an earlier paper (Bibliography [1]) it has been shown that approximate representations of excited states of atoms can be obtained from the study of the singularities in the dynamic polarizability. Starting with these wave functions a more accurate calculation of the excited states in the Hartree-Fock scheme can be made by a perturbation treatment. The resulting wave functions yield significantly improved energy values. The 21P, 31P and 41P states of the He sequence up to C4+ are studied. The expectation values of a number of operators are calculated. The results obtained by the present method compare favourably with other elaborate calculations.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040203
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    Lower bounds for ε2 in the 1/z-expansion for heliumlike ionsSponsored 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-69-0043. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 217-218 
    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: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040208
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  • 52
    Electronic Resource
    Electronic Resource
    Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 203-215 
    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: Ab initio molecular orbital calculations of the electronic structure of the sulphate ion have been performed in which three Gaussian-type functions are used to simulate each member of a minimal basis of Slater-type orbitals. Comparative calculations on H2S show that such a basis excellently reproduces the properties of the valence electrons given by calculations in a Slater basis. The expansion of the basis by the addition of sulphur 3d orbitals results in a large decrease in the molecular energy (1 a.u.) and has a pronounced effect on the ordering and energy of the molecular orbitals. The results of a number of semiempirical schemes are discussed in the light of these results.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040207
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  • 53
    Electronic Resource
    Electronic Resource
    Molecular MC-SCF calculations (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 297-313 
    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 practical method for finding multi-configurational SCF wave functions is proposed. The basic equation is equivalent to the Brillouin theorem; comparison with the usual SCF equations obtained through effective hamiltonians gives an interpretation of the offdiagonal Lagrange multipliers. Numerical applications to Formaldehyde in a minimum Slater-type orbital basis with four different variational wave functions are reported. The molecular orbitals found in these calculations are localized on the chemical bonds. The largest contributions to the energy are obtained from π-π and dispersion-type σ-π correlation.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040307
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  • 54
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    Theory of Two Shells of Atomic Electrons Using Non-Orthogonal Radial Orbitals (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 341-341 
    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.560040311
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  • 55
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    Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 341-342 
    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.560040312
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  • 56
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    A study of the ground state wave function of carbon monoxide (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 223-243 
    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 large configuration-interaction calculation has been performed to determine the wave function, energy, and molecular properties of CO. The most important configurations were used to obtain the natural geminals and their occupation numbers. A pair-energy approach to the correlation energy was attempted with results which differ significantly from the configuration-interaction results.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040302
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    Note on the space part of anti-symmetric wave functions in the many-electron problem (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 561-570 
    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: It is pointed out that if a many-electron antisymmetric wave function is expanded as a sum of spin-product functions, each multiplied by a function of coordinates, the resulting functions of coordinates have many of the same useful features found with the symmetric and antisymmetric functions representing singlet and triplet states in a two-electron system. For finding the energy, or any function of coordinates only, in the approximation in which spin-orbit interaction is neglected, one such function of coordinates can be used, the spins being disregarded. Simple procedures allow one to find matrix components of such operators as S2 and L . S from the functions of coordinates. These procedures are much easier to visualize than the use of projection operators, the permutation group, or other methods in current use. The general procedures are illustrated by application to the three-electron problem of the lithium atom, as treated by Lunell, Kaldor, and Harris, and their application to the contact hyperfine structure is pointed out.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040603
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  • 58
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    Time-dependent Hartree-Fock calculations in the Pariser-Parr-Pople model. Applications to aniline, azulene and pyridine (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 587-602 
    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: Propagator or Green's function methods are used to analyze the time-dependent Hartree-Fock model. The non-hermitian matrix problem for the time-dependent Hartree-Fock solution is reduced to a problem related only to hermitian matrices. Particular attention is given to the calculation of oscillator strength in different approximations. The connection between the stability of the Hartree-Fock solution and the solution of the time-dependent Hartree-Fock problem is demonstrated. The results of numerical calculations are given for aniline, azulene and pyridine.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040606
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    Group-theoretical method for determining permitted terms of the electronic states of polyatomic molecules taking account of spin-orbit interaction (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 109-119 
    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 group-theoretical method for determining the permitted states of polyatomic molecules, proceeding from given atomic states in which the spin-orbit interaction has been taken into account, is proposed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040110
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  • 60
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    Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 127-138 
    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: Self-consistent pseudo-eigenvalue equations are explicitly derived for the iterative extended Hückel method with use of the minimum-energy criterion. It is shown that inclusion of the overlap matrix in the iterative procedure gives equations that are too complicated for the simple model under consideration. An expression for the total energy is derived, and it is shown that if the eigenvalues of the pseudo-eigenvalue equations are interpreted as ionization potentials and electron affinities, then the empirical parameters of the Hamiltonian matrix must be reinterpreted. The connection with the Hartree-Fock equations is mentioned. It is proposed that minimizing the energy in the VESCF method should be done in a manner similar to the one used in the iterative Hückel methods. Numerical applications to benzene and pyridine have been made.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040202
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    Self-consistent group calculations on polyatomic molecules V. Molecules with a double or triple bond (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 191-202 
    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: SCGF calculations are reported for the ground state of ethylene, formaldehyde, acetylene and hydrogen cyanide. A minimum basis of contracted Gaussians was used and optimum hybridization was determined for each of the molecules by systematic variation of the hybridization parameters until the total electronic energy was a minimum. Properties of CH bonds as well as CC, CO and CN σ and π bonds are discussed in some detail. The results show that the assumption of transferable framework integrals β, basic to all semiempirical methods of calculating molecular wave functions, is strictly justified within the SCGF method.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040206
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    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    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.560040301
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    Self-consistent spin-polarized energy bands of sodiumWork performed under the auspices of the U.S. Atomic Energy Commission. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 315-332 
    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 bands of sodium have been calculated by the augmented-plane wave method and carried to self-consistency for both a non-spin-dependent and spin-dependent potential. The results are compared with those of previous calculations and with experimental data. It was found that the energy gaps introduced by the spin-dependent potential remained when the calculations were carried to self-consistency. Analysis of the present results involved comparison of the spin-dependent method with Löwdin's Alternant Molecular Orbital method and with Overhauser's Spin-Density-Wave model, and an analogy is drawn between the spin-dependent calculation and spin-polarized atomic calculations. By calculating the total energies as a functional of the self-consistent charge desity, it was determined that the spin-polarized crystal state had a lower energy than the state obtained from the non-spin-dependent potential. The approximations used in the calculations are discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040308
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    On the Dynamics of Crystals with Molecular Impurity Centers. I. Compatibility Conditions (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 342-345 
    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: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040313
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  • 65
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    NMR basic principles and progress/grundlagen und fortschritte, Volume 1. Edited by P. Diehl, E. Fluck and R. Kosfeld. Springer-Verlag, Berlin. 1969. pp. 174. US $10.80, DM 39, 00 (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 427-427 
    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.1270020415
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    Masthead (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970) 
    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.1270020501
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    High resolution proton magnetic resonance spectra of heterocyclics 1,4-benzodithiin and 1,4-benzodioxin (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 431-438 
    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 1,4-benzodithiin and 1,4-benzodioxin have been fully analyzed. The effects of the substituent heteroatoms on the chemical shifts of the various protons in the two molecules have been discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270020502
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    NMR-untersuchungen an cyclohexanen:Auszugsweise vorgetragen auf dem ‘International Symposium on NMR-Spectroscopy,’ Birmingham, England, Juli 1969. 220 MHz-messungen an di- und trisubstituierten cyclohexanen (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 439-455 
    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: In the course of configurational and conformational investigations on substituted cyclohexanes, 220 MHz spectra of di- and tri- substituted derivatives were obtained. In many cases the higher frequency permits detailed assignments of all ring protons. Special features of the spectra are discussed.
    Notes: Im Zuge der Konfigurations- und Konformationsuntersuchungen an substituierten Cyclohexanen wurden 220 MHz-Spektren von di- und trisubstituierten Verbindungen gemessen. In vielen Fällen gestattet die höhere Frequenz eine weitgehende Zuordnung aller Ringprotonen. Spezielle Eigenheiten der Spektren werden diskutiert.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270020503
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  • 69
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    Protonenresonanz-Untersuchungen an Polysaccharid-Derivaten - II:I. Mitteilung siehe Lit. 1. CELLULOSEDERIVATE (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 457-465 
    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: Cellulose derivatives are used as examples to show how NMR spectroscopy - at 100 and particularly at 220 MHz - may be applied in structural studies of polysaccharides, namely to distinguish between hexoses and pentoses, to determine the configuration and conformation of the monomer units in the polymer as well as the type of the glycosidic bond. For such investigations the acetyl, benzoyl or methyl derivatives are required. The degree of polymerization (Pw) of the acetates or methyl ethers should be Pw 〈 200 and in the case of benzoates Pw 〈 100.
    Notes: Am Beispiel der Cellulosederivate wurde gezeigt, wie es mit Hilfe der PR-Spektroskopie - speziell bei einer Meßfrequenz von 220 MHz - möglich ist, in Polysacchariden zwischen einer Hexose und Pentose zu unterscheiden, die Konfiguration und die Konformation des Monomerbausteins im Polymeren sowie die Art der glycosidischen Bindung zu bestimmen. Voraussetzung für diese Untersuchungen sind die Acetyl-, Benzoyl- oder Methylderivate des Polysaccharids, wobei der Polymerisationsgrad bei den Acetaten und den Methyläthern Pw 〈 200, bei den Benzoaten sogar Pw 〈 100 sein sollte.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270020504
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    Carbon-13 chemical shifts of bicyclic compounds (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 581-604 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C NMR absorption spectra of 50 bicyclic hydrocarbons, alcohols and ketones have been measured, in addition to some terpenes. The 13C chemical shifts are approximately additive for similar compounds and can be used for the determination of molecular structure; they differ for endo- and exo-isomers, just as in proton spectra. These quite regular and predictable 13C shift differences are much larger and are caused by the 1,4-nonbonded interaction between atoms heavier than hydrogen, not by magnetic anisotropy effects.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270020609
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    Linewidth variation in the dinitronitrosomethyl dianion radical in the slow exchange mode (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 605-611 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The treatment of nitromethane or dinitromethane in aqueous alkaline solutions (1 to 2·5 M hydroxide) with nitrogen dioxide yields the dianion radical of dinitronitrosomethane [C(NO2)2(NO)\documentclass{article}\pagestyle{empty}\begin{document}$ \buildrel\textstyle.\over= $\end{document}] which at 30° has hfsc of aNNO2 = 10·75 and 0·65 and aNNO = 5·80 g. Restricted rotation about the C—NO bond causes magnetic non-equivalence of the two nitro groups which can slowly exchange giving rise to line broadening. The use of 15N labeled nitrogen dioxide gave the dianion radical \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm [C(}^{{\rm 15}} {\rm NO}_{\rm 2} {\rm)(}^{{\rm 14}} {\rm NO}_{\rm 2} {\rm)(}^{{\rm 15}} {\rm NO)} \buildrel\textstyle.\over= {\rm]} $$\end{document} which exists in two equally populated conformations, each of which shows the expected line broadening for a ‘slow exchange’ process in which the nitro groups are being interconverted.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270020610
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    Kernresonanzspektroskopische Untersuchungen an 3-aza-bicyclo[3.1.0]hexanen (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 619-624 
    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: NMR parameters for three 3-aza-bicyclo [3.1.0]hexanes are reported, which have been determined from the 100 and 220 MHz spectra, using methods of partial analysis and iterative computer calculations, respectively. A brief discussion of the parameters obtained, with respect to the structure of the 3-aza-bicyclo[3.1.0]hexane system, is given.
    Notes: Es werden die kernresonanzspektroskopischen Parameter von drei 3-Aza-bicyclo[3.1.0]hexanen mitgeteilt, die aus den 100- und 220 MHz- Spektren durch Teilanalyse bzw. Durch iterative Computerberechnungen ermittelt wurden. Eine kurze Diskussion der erhaltenen Parameter in Hinblick auf die Struktur des 3-Aza-bicyclo[3 1.0]hexan-Systems schließt sich an.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270020612
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    Geminal proton-proton coupling constants in methylamine and methylamine hydrochloride (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 625-627 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270020613
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    Interpretation of NMR spectra from four-membered rings (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 1-6 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: When as many as four vicinal couplings occur between four protons situated on three carbon atoms of a cyclobutane ring, one can employ the Karplus relation to assign the configuration of substituents at the remaining positions and make some inferences about the stereochemistry. Four examples are described; the spectra and data are analyzed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270020102
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    Interactions Intramoleculaires - X:Partie IX: ref. 1. Etude par RMN des Équilibres Conformationnels de Cyclohexènes Monosubstitutés en 4 et du Dicyano-1,2 Cyclohexane trans (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 7-18 
    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 conformational free energies of CN, Cl and COOC2H5 substituents have been evaluated from the PMR spectra of 4-substituted 3,3,6,6-d4-cyclohexene.The PMR spectra of trans-1,2-dicyano-3,3,6,6-d4-cyclohexane permit the conformational equilibrium (in different solvents) and the gauche diequatorial interaction energy between the two CN substituents to be estimated.
    Notes: Les enthalpies libres conformationnelles des substituants CN, Cl et COOC2H5 ont été évaluées à partir de l'étude des spectres RMN des cyclohexènes (D4-3,3,6,6) monosubstitués en 4.Les spectres RMN du dicyano-1,2cyclohexane (D4-3,3,6,6)trans ont permis une estimation de l'équilibre conformationnel (dans différents solvants) ainsi que de l'énergie d'interaction gauche diéquatoriale entre les deux groupements CN.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270020103
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    NMR spectra of some alkyl(oxinato)tin(IV) complexes (1970)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 2 (1970), S. 165-172 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Proton magnetic resonance spectra of a series of alkyl(oxinato)tin(IV) complexes, alkyl(oxinato)thallium(III), dimethylbis(oxinato)lead(IV), 8-methoxyquinoline, 2-methyl-8-hydroxyquinoline and 8-hydroxyquinoline were studied. The indirect spin-spin coupling constants J23, J34 and J24 of the oxinato ligand in the alkyl(oxinato)tin(IV) complexes and of 8-methoxyquinoline were found to be 4.4 ± 0.2, 8.3 ± 0.2 and 1.7 ± 0.2 Hz, respectively. When the interaction between tin and nitrogen in the oxinato ligand is not strong as in trialkyl(oxinato)tin(IV), the resonance of the 2-proton of the ligand shifts to high magnetic field relative to that of 8-methoxyquinoline, but in the case of the strong interaction, as in dimethyl(oxinato)halogenotin(IV), the resonance is shifted to low magnetic field. The 4-proton signals, however, shift monotonously to low magnetic field with increasing interaction. The behaviour of the 2-proton signals was explained by a paramagnetic anisotropic effect of a nitrogen lone pair of the oxinato ligand and an intramolecular electric field effect and that of the 4-proton by the latter effect. By comparing the change of the δ-values of the 2-, 3- and 4-protons of the alkyl(oxinato)tin(IV) complexes and those of 8-hydroxyquinoline by altering the solvents, from methylene chloride to benzene, it was found that the electron density around the 2-carbon is reduced in the complexes compared with that of 8-hydroxyquinoline.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270020209
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    Analysis of organic salts by laser ionizationPresented in part at the ASTM Committee E-14, 16th Annual Meeting on Mass Spectrometry and Allied Topics, Pittsburgh, May, 1968. (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 101-104 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Alkali salts of 1-hexyl sulfonate were ionized by laser irradiation and the positive ions were analyzed by time-of-flight mass spectrometry. The sodium, potassium, rubidium and cesium salts produce relatively simple spectra. The major organic ions observed are due to the salt plus a cation or the dimer plus a cation. No molecular or fragment ions were detected. The instrumentation and the method of interpreting these data are described.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030112
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    An assignment of approximate internal energy distributions through substituent effects to ions produced by electron-impact (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 387-393 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A probability distribution of internal energies is derived for aromatic molecular ions which can decompose to give only a single product whose relative intensity and appearance potential are each a function of Hammett sigma constants, with certain simplifying assumptions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030313
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    Addendum (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. i 
    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.1210030321
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    The ion kinetic energy spectra of some aromatic hydrocarbons (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 455-477 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The technique of ion kinetic energy spectroscopy has been applied to the study of the aromatic hydrocarbons benzene, toluene, naphthalene, 2-methyl naphthalene, biphenyl and anthracene. The method is illustrated by a complete study of naphthalene in which transitions of metastable doubly- and singly-charged ions are listed, including reactions in which singly-charged ions are formed by collision induced charge-exchange reactions of doubly-charged ions and by the double process of charge-exchange and metastable decomposition with loss of one or two hydrogen atoms. Decompositions of doubly-charged ions into two singly-charged ions, together with the kinetic energies released in these decompositions, are also given for all the compounds studied.
    Additional Material: 22 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030405
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    Mass spectrometry of aralkyl compounds with a functional group - VIII: Comparison of the breakdown of 3-phenylnitropropane with that of 3-phenylpropyl nitrite upon electron-impactPart of the thesis of N. M. M. Nibbering. (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 487-506 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Mass spectra of 3-phenylnitropropane and of its analogues, specifically deuterated in the aliphatic chain and in the phenyl ring, show that the molecular ion loses a molecule of water in two different modes, viz. either with both α-hydrogen atoms or with a γ- and an ortho-hydrogen atom. Moreover, a molecule of nitric oxide is eliminated from the molecular ion and the resulting [M - NO]+-ion appears to decompose further in many complicated ways. This loss of nitric oxide does not arise from an isomerization of the nitro group to a nitrite group, because the [M - NO]+-ion of 3-phenylpropyl nitrite breaks down in an altogether different manner than that of 3-phenylnitropropane. This is demonstrated by the spectra of specifically deuterated analogues of 3-phenylpropyl nitrite.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030407
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    Zum Mechanismus Massenspektrometrischer Fragmentierungsreaktionen - IV:Für III Mitteilung, siche Lit. 1. Zur Bildung von Phenonium-Ionen bei der Elektronenstoß-Fragmentierung von ß-PhenyläthylbromidenAuszugsweise vorgetragen auf der Deutschen Chemiedozenten Tagung, Karlsruhe, 24.3. bis 28.3.1969. (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 131-140 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The apparently equal binding of all 9 H-atoms, demonstrated with the aid of deuterium labeling by N. M. M. Nibbering et al.,3 in [C8H9]+-ions generated from β-phenylethyl bromides has been confirmed. This result has been explained by a cyclooctatrienyl structure (a) of the ions. A comparison of the heats of formation of [C8H9]+-ions of different origin reveals, however, that this is not true for [C8H9]+-ions of β-phenylethyl bromide in the ground state. As a result of a study of the influence of substituents at the phenylring of β-phenylethyl bromide on the intensities of the [M — Br]+-ions, R. H. Shapiro et al.4 proposed a phenonium structure (c) for the [C8H9]+-ions. The substituent effect on intensities and AP of [M — CH2Br]+- and [M — Br]+-ions of β-phenylethyl bromides is quite different and can be explained much better by a ‘classical’ structure of the [C8H9]+- ions. This structure can also be deduced by a comparison of the IP and AP of [M — Br]+-ions of benzyl-, β-phenylethyl- and γ-phenylpropyl-bromide.
    Notes: Die von N. M. M. Nibbering et al.3 aufgrund von Deuteriummarkierungen nachgweisene scheinbar gleichartige Bindung aller 9 H-Atome in [C8H9]+-Ionen, die durch Br-Abspaltung aus β-Phenyläthylbromid im Massenspektrometer entstehen, konnte bestätigt werden. Dieser Befund ist durch eine cyclooctatrienyl-Struktur (a) erklärt worden. Ein Vergleich der Bildungsenthalpien von [C8H9]+-Ionen verschiedenen Ursprungs beweist jedoch, daß dies für die aus ß-Phenyläthylbromid im Grundzustand entstehenden [C8H9]+-Ionen nicht zutrifft. R. H. shapiro et al.4 leiten aus dem Einfulß von substituenten am Phenylkern ovn ß-Phenyläthylbromid auf die Intensität von [M — Br]+-Ionen eine Phenonium-Struktur (c) für die [C8H9]+-Ionen ab. Der substituenteneffekt auf die Intensitäten und AP der [M — CH2Br]+-Ionen substituierter ß-Phenyläthylbromide ist jedoch deutlich anderer Art und läßt sich viel besser mit einer ‘Klassischen’ Struktur der [C8H9]+-Ionen vereinbaren. Für diese Struktur spricht auch ein Vergleich der IP und AP der [M — Br]+-Ionen von Benzyl-, ß-Phenyläthyl- und γ-Phenylpropylbromid.
    Additional Material: 5 Tab.
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    URL: http://dx.doi.org/10.1002/oms.1210030116
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  • 83
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    The effect of substituents on the average internal energy of benzoyl ions generated from N-(substituted-phenyl)benzamides (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 171-180 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The [56.5*]/[105]+ ratios observed in the spectra of N-(nitrophenyl)benzamides are greater than those observed in the spectra of N-(methoxyphenyl)benzamides. These results differ from those observed in the spectra of monosubstituted benzophenones. An explanation, based on energy distribution and breakdown curves, is employed to rationalize these results, as well as other phenomena reported in the literature.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030205
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  • 84
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    Gas chromatography-mass spectrometry of some boroxines (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 231-235 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Mass spectra of triphenylboroxine, tricyclohexylboroxine, tri-t-butylboroxine and tri-n-butylboroxine are reported and discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030211
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  • 85
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    Timing of hydrogen randomization in substituted diphenyl acetylenesIssued as NRCC No. 11103. (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 239-240 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of halogenosubstituted diphenylacetylenes show hydrogen scrambling between the two phenyl rings. As with the halogenobenzenes the randomization process occurs i the molecular ion rather than in the [M - 1] ion as is the case for methyldiphenylacetylene (I, × = CH3).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030213
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  • 86
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    Mass spectral studies on thiobenzoates and thioacetates (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 261-270 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of O-methyl and O-ethyl thiobenzoates and their derivatives have been recorded together with those of the corresponding S-alkyl thiobenzoates. The direct fragmentations of the O-alkyl thiobenzoates are almost identical to those of alkyl benzoates and of S-alkyl thio-benzoates. Several important differences in rearrangements upon electron-impact can be observed between them, however. These are the migration of the alkyl group from the alkoxy oxygen to the thiocarbonyl sulphur and the migration of a hydrogen from the alkoxy group to the thiocarbonyl group. O-methyl and O-ethyl thioacetates behave similarly. The mass spectra of the thioesters obtained with low electron-accelerating voltages have also been studied.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030303
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  • 87
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    The mass spectra of meliacins and related compounds - II:For Part I, see reference 1. Meliacins lacking the ring d epoxide function (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 321-331 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of some 14,15-deoxymeliacins are reported and discussed in relation to the previously published fragmentation patterns of the epoxymeliacins. The fragmentation patterns of a few compounds with structures closely related to those proposed for the principal ions in the spectra of the epoxymeliacins are also examined.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030307
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  • 88
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    The electron-impact-induced fragmentation of 1,2,3-benzotriazoles and some related compounds (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 367-377 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of 1,2,3-benzotriazole and some derivatives with substituents at the 1-position and in the benzenering have been examined. The loss of N2from the molecularion is characteristic; loss of N2 plus the 1-substituent is also common. Structures are proposed for these fragment ions. The relative ease of loss of N2, NO and NS from the molecular ions of benzotriazole, 2,1,3-benzodiazole, 1,2,3- and 2,1,3-benzothiadiazoles is compared.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030311
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  • 89
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    The significance of hammett correlations in mass spectral decompositions (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 395-398 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An unexpected correlation of ion intensities with sigma constants was observed for the loss of substituents from biphenyl molecular ions. The observation is more easily reconciled with an argument based upon energy distributions in molecular ions than on interpretation in terms of rates.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030314
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  • 90
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    Hydrogen randomization in phenyl azideSee Ref. 1. (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 413-414 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The loss of both HCN and C2H2 from the phenyl nitrenium cation radical generated from 2,4,6-d3-phenyl azide is preceded by H/D randomization.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/oms.1210030318
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  • 91
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    Masthead (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970) 
    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.1210030401
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  • 92
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    Mass spectrometry in structural and stereochemical problems - CLXXXIV:For paper CLXXXIV see R. J. Liedtke and C. Djerassi, J. Am. Chem. Soc. 91, 6814 (1969). Charge localization in fragment ions of amino ketones and esters (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 439-453 
    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 of a number of specially synthesized amino esters and ketones has been studied in which the distance between the two functionalities has been varied. The principal fragments formed following initial ionization are the even-electron immonium ions a and b. Further fragmentation of ion a in the amino esters occurs via non-specific processes. Therefore it is difficult to establish the degree of mobility of the positive charge in the fragment ions, notably whether the species with the charge present on the oxygen atom makes a significant contribution to the fragmentation. The β-(IIb) and γ-(IV) amino ketones show no McLafferty rearrangements after α-fission, thus demonstrating that uncoupling of the carbonyl π electrons is not a feasible trigger in lieu of charge localization.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210030404
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  • 93
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    Ortho effects-I: Fragmentation mechanisms in some ortho-substituted nitroarenes (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 993-1007 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of o-nitrobenzoic acid, o-nitroanisole, o-nitrosobenzoic acid, o-nitrobenzamide, o-nitrobenzyl alcohol and o-nitrosobenzaldehyde have been studied. Fragmentation mechanisms are proposed for the above compounds; their elucidation was aided by isotopic labeling with D and O18. Two ‘ortho-effects’ are discussed; one involving H atom transfer between substituents and the other migration of an atom or group to a charge carrying vacant ortho position. The importance of nitro to nitrite conversion in molecular and fragment ions is discussed.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210030803
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  • 94
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    The mass spectra of N-phenylphosphoramidate estersThis work was supported by grants from the National Institutes of Health (HE 03558) (FR 00356) and the National Aeronautics and Space Administration (NGL 07-004-008) (NAS 9-8072). (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 1031-1034 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of diethyl and diphenyl N-phenylphosphoramidate are reported. Their electron-impact behavior is similiar to that observed for the corresponding phosphate esters. High resolution mass measurements are used to confirm the elemental composition of all the peaks in the spectra. Some interesting rearrangement fragments are observed in the spectrum of the diphenyl N-phenylphosphoramidate ester.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030806
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  • 95
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    Mass spectrometric study of 1-chloro-2-nitrosocycloalkanes, dimers in gaseous phase (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 1055-1066 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron-impact mass spectra and the field ionization mass spectra of 1-chloro-2-nitrosocyclohexane and 1-chloro-2-nitrosocyclopetane are presented and discussed. The two compounds investigated exist in dimeric form in the gaseous phase.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210030810
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  • 96
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    Mass spectrometry in structural and stereochemical problems-CXCIII:See Ref. 1. On the combined hydroxyl and water loss in nitrophenylhydrazones (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 1089-1092 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectrum of valeraldehyde o-nitrophenylhydrazone displays only a low intensity peak (3% relative abundance) corresponding to the loss of 35 mass units from its molecular ion contrary to data previously published. Mention is also made of the fragmentation of 5-nonanone 2,4-dinitrophenylhydrazone in view of a recent challenge to a published rationalization for the electron impact promoted fragmentation for this compound.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210030814
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    Erratum (1970)
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    Biological Mass Spectrometry 3 (1970), S. 1098-1098 
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    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.1210030818
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    Mass spectrometry of the 11H-dibenzo[c,f][1,2]-diazepine systemPartial support of this work by US Public Health Service Grant CA 08495, National Cancer Institute is gratefully acknowledged.See Ref. 1. (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 1169-1174 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of 3,8-dichloro-11H-dibenzo[c,f] [1,2]diazepine, the corresponding diazepin-11-01 and diazepin-11-one and their dihydro and N-oxide derivatives have been recorded. The most important fragmentation of the molecular ions of all diazepines studied was an initial loss of m/e 28, with further fragmentation depending on the 11-substituent. No general pathway was observed for the corresponding N-oxides and dihydro compounds.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210030905
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    Mass spectrometry in structural and stereochemical problems-CXCIV:For part CXCIII, see ref. 1. The mass spectrometric fragmentations of steroidal sapogeninsFinancial assistance from the National Institute of Health (Grant No. AM-12578 and GM-06840) is gratefully acknolwedged. (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 1187-1213 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The characteristic mass spectral fragmentation patterns of the basic structure of the steroidal sapogenin, (25R)-5α-spirostan, have been elucidated through the preparation of analogs with deuterium labels at positions 11, 12, 14, 15, 16, 17, 20, 21, 23, 24, 25, 26 and 27. In addition, the effects of a change of stereochemistry at positions 14 and 20, of the introduction of oxygencontaining functionalities mostly in ring F, and of the incorporation of olefinic unsaturation have been determined through synthesis of many examples.
    Additional Material: 14 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210030907
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  • 100
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    A cyclization reaction in the electron-impact induced fragmentation of some N-propargylic oxoquinazolines and anilines (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 1527-1533 
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    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Evidence for an acetylenic rearrangement, involving the ring-closure of ions containing the N-propargylaniline substructure to the corresponding quinoline ions, has been obtained in a study of the electron-impact induced fragmentation of 1,4-dihydro-4-oxo-2-phenyl-1-propargylquinazoline (I) and 1,2,3,4-tetrahydro-2-oxo-3-phenyl-1-propargylquinazoline (II). The N-propargylaniline moiety is formed from compounds I and II through the RDA process. N-Methyl-N-propargylaniline (III), which was examined as a model compound, was also found to undergo this rearrangement but N-methyl-N-propargyl-2,6-xylidine (IV), on the other hand, exhibits a quite different fragmentation pattern due to its blocking methyl groups, which prevent the rearrangement. Exact mass measurement and specific deuterium labelling were used to establish the fragmentation routes.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/oms.1210031210
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