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  • 1990-1994  (4)
  • Computational Chemistry and Molecular Modeling  (4)
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  • 1
    Digitale Medien
    Digitale Medien
    Some solutions in the graph theory of alternant benzenoids (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 167-176 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new formulation of the eigenvector equations for certain polymeric molecules is given. The electronic bands for the infinite molecules are deduced. For the finite molecules, the use of ghost molecules allows an exact specialization of the infinite to the finite eigenvector equations. The complete solution of the equations depends on the solution of a simple transcendental equation. Approximate solutions of this equation are given that bracket the accurate solutions so that, for molecules with many repeated moieties, the approximations become good. The general theory is illustrated by applications to the chrysene series and to the polyphenyls. © 1993 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560450204
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  • 2
    Digitale Medien
    Digitale Medien
    Integral representation of a fundamental functional for the study of the zero-point vibrational energy of hydrocarbons and the total Pi-electron energy of alternant hydrocarbons (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 613-635 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A further step is made in investigating the zero-point vibrational energies En (or the total pielectron energies En for the case of alternant hydrocarbons) of lineraly extended system B—An—B′ having n repeating identical moieties. By an approach using the aspects of form and general topology, an integral representation αint of a fundamental functional α, where α(ϕ) = limn→∞ (En(ϕ)/n), has been established, which enables one to treat these energies quantitatively in a unified manner.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410407
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  • 3
    Digitale Medien
    Digitale Medien
    Linear depedence of total π-electron energy of benzenoid hydrocarbons on Kekulé structure count (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 667-672 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is an empirically established fact that the total π-electron energy (E) of benzenoid hydrocarbons is a linear function of the number of Kekulé structures (K). A general class of approximate formulas for E is shown to exhibit the required linear dependency on K. The condition for this is that the highest occupied molecular orbitals (MOS) are nondegenerate and well separated from the second highest occupied MOS.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410503
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  • 4
    Digitale Medien
    Digitale Medien
    Aromaticity measured by Kekulé structures (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 605-613 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The total energies, in the Hückel theory, of a large number of polyhex molecules and some containing a four-membered ring have been calculated and analyzed. The results confirm that within a set of isomers the number of Kekulé structures is the dominant variable. It is proposed that this term should be recognized as the aromatic term. The remaining contributions to the energy can be attributed to local features of the molecule. Comparison with the Hess-Schaad analysis of the same energies indicates that this treatment is simpler, more complete, and closer to the original concept of aromaticity.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560390407
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