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  • Articles: DFG German National Licenses  (6)
  • Computational Chemistry and Molecular Modeling  (4)
  • Excess molar volume  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Excess molar volumes of 1-nonanol withn-heptane at 25, 35 and 45°C1 (1992)
    Springer
    Journal of solution chemistry 21 (1992), S. 425-431 
    Details
    ISSN: 1572-8927
    Keywords: Excess molar volume ; 1-nonanol ; n-heptane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The excess molar volumes V m E at atmospheric pressure and at 25, 35 and 45°C for binary mixtures of 1-nonanol, with n-heptane have been obtained over the whole mole fraction range from densities measured with a vibrating-tube densimeter. The measurements at 25°C were extended to high dilution of 1-nonanol. The V m E are sigmoid for the three temperatures, with a small maximum at low mole fractions of the alkanol. The absolute values of V m E increase with temperature from 25 to 45°C.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00649696
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Excess molar volumes of diethyl carbonate with hydrocarbons or tetrachloromethane at 25°C (1995)
    Springer
    Journal of solution chemistry 24 (1995), S. 827-835 
    Details
    ISSN: 1572-8927
    Keywords: Excess molar volume ; diethyl carbonate ; n-heptane ; n-decane ; n-tetradecane ; 2,2,4-trimethylpentane ; cyclohexane ; benzene ; toluene ; tetrachloromethane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The excess molar volumes V m E at atmospheric pressure and at 25°C for binary mixtures of diethyl carbonate with n-heptane, n-decane, n-tetradecane, 2,2,4-trimethylpentane, cyclohexane, benzene, toluene, or tetrachloromethane have been obtained over the whole mole-fraction range from densities measured with a vibrating-tube densimeter. The V m E are positive for all the systems investigated, except for the mixture with toluene which is negative. The results for V m E together with data previously published on excess molar enthalpies H m E and excess molar Gibbs energies G m E , suggest interactions between carbonate and hydrocarbons which are stronger with aromatic than with aliphatic hydrocarbons.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01131047
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio study of the effect of CH ··· O hydrogen bonding on the exo/endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 493-499 
    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 at the MP2/6-31G*//HF/3-21G* level have been carried out to study Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide. The CH ··· O electrostatic interaction detected in some of the transition structures located could be decisive in the control of the exo/endo stereoselectivity of this type of reaction. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    A study of the molecular orbital localization into an extended Hartree - Fock approach: Application to the BeH2 ground state (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 493-504 
    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 article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), “projected” on the singlet ground state. A procedure for determining the MOs is given and applied to the BeH2 ground state. Equivalent split shell and localized MOs are found. The Be orbitals are seen to exhibit sp hybridization and the localized valence MOs are found to produce - 13.7 kcal/mol localization energy. Multistructural calculations are carried out and show that the present approach is able to describe localized and well-oriented bonds whenever the molecule under study presents only a single well-defined nonresonant chemical structure. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    The omega function for the lithium atom (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1705-1712 
    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 omega model is reviewed in the case of a three-electron function and the omega function determined for the lithium atom ground state by using a procedure based on Brillouin' theorem. The resulting function is analyzed in terms of natural configurations, and the correlation coefficient determined as a function of the distance to the nucleus. It is found that the omega function is essentially equivalent to two configurations built up with the occupied NO' and that the model introduces mainly correlation at large distance. These results contrast with those obtained for the beryllium atom using the same model.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290604
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Theoretical analysis of the role of the solvent on the reaction mechanisms: One-step versus two-step ketene-imine cycloaddition (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 479-487 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The effect of correlation energy, basis set size, zero-point energy (ZPE) correction, and solvation on the reaction mechanism of the ketene-imine cycloaddition reaction has been investigated. The electrostatic solvent effect was studied with a self-consistent reaction field method in which the solvation energy is obtained using a multipole expansion of the molecular charge distribution. The ab initio results have been analyzed by means of a theoretical method based on the expansion of the MOs of the supermolecule in terms of those of the reactants and the performance of the configuration analysis. In gas phase, due to the correlation energy and/or the ZPE corrections, the reaction is predicted to be a one-step process. In solution, the stabilization of the charge-transferred configurations results in the occurrence of a very stable, Zwitterionic intermediate giving a two-step mechanism. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150502
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    Paper (German National Licenses)
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