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  • 1
    Electronic Resource
    Electronic Resource
    Similarity ideas in the theory of pericyclic reactivity (1992)
    s.l. : American Chemical Society
    Journal of chemical information and modeling 32 (1992), S. 693-699 
    Details
    ISSN: 1520-5142
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ci00010a017
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Topological aspects of chemical reactivity (1991)
    Springer
    Journal of mathematical chemistry 8 (1991), S. 103-112 
    Details
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract The technique of the so-called More O'Ferrall diagrams was modified by incorporating the framework of recently introduced topological theory of chemical reactivity. On the basis of this modification, a new simple criterion was introduced, allowing the unequivocal classification of the mechanisms of pericyclic reactions from the point of view of concertedness and/or nonconcertedness.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01166927
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  • 3
    Electronic Resource
    Electronic Resource
    Novel approach to molecular similarity: Second-order similarity indices from geminal expansion of pair densities (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 35-43 
    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 recently introduced second-order similarity index gAB was generalized by using the geminal and/or spingeminal expansion of pair densities that they are derived from. The comparison with previous related studies confirms that the generalization does increase the information content of new indices, especially in providing the information about the difference in the spin recoupling of pure singlet and triplet states of electron pairs. Analogously, as in previous studies, the approach was applied to the analysis of several selected pericyclic reactions and possible mechanistic implications arising from the increased information content are briefly discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490106
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  • 4
    Electronic Resource
    Electronic Resource
    Electron correlation in pericyclic reactivity: A similarity approach (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 501-508 
    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 recently proposed topological approach to chemical reactivity in terms of the secondorder similarity index was applied to the detailed analysis of correlation effects in pericyclic reactivity. This analysis implies that (i) the electron correlation is generally more important in forbidden reactions than in the allowed ones; (ii) in contributing to the discrimination between the allowed and forbidden reactions, the Fermi correlation acts in parallel with the Coulomb one; and (iii) the so-called multibond reactions are more sensitive to electron correlation than are the electrocyclic ones.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560420311
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  • 5
    Electronic Resource
    Electronic Resource
    Population analysis of pair densities: A link between quantum chemical and classical picture of chemical structure (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 43-53 
    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 pairon population analysis based on the geminal expansion of pair densities is introduced and applied. As demonstrated by numerical data calculated for a series of simple molecules by the semiempirical MNDO method, the resulting populations provide a new simple means of visualizing the molecular structure. In addition to the reproduction of classical structural formula including the multiplicity of individual bonds, the resulting populations confirm the transferability of bond energies and also provide a simple interpretation of the concept of quantum chemical valence. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500104
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  • 6
    Electronic Resource
    Electronic Resource
    Topological aspects of chemical reactivity. Evans-dewar principle in terms of molecular similarity approach (1991)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 4 (1991), S. 701-705 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The Evans-Dewar concept of aromaticity of transition states is given new theoretical support in terms of the similarity approach to chemical reactivity. The principal goal of this approach consists in providing a simple, chemically lucid justification for the legitimacy of the original intuitively formulated concept.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610041109
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