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  • On maximal valence structures
    Randić, Milan ; Pisanski, Tomaž
    Clar introduced valence structures for conjugated hydrocarbons, benzenoids in particular, which emphasize local diversity in large molecules. Clar's structures, based on "chemical intuition", were ... empirically justified. Here, we derive a mathematical formalism which leads to Clar's valence structures in selected benzenoids. The approach is based on an iterative scheme in which individual Kekule valence forms receive different weights. The relative weights of individual Kekule forms are determined by the smallest unnormalized Pauling bond order for a CC double bond appearing in a valence structure. The limiting set of Kekule valence structures on superposition gives, in many instances, Clar's valence structures. However, in a number of cases, structures associated with the maximal weight are somewhat different although related. Thus we arrive at an alternative molecular structure that differentiates local molecukar environments. We discuss a construction and properties of maximal valence structures in benzenoids having half a dozen fused benzene rings.
    Vir: Reports in molecular theory. - ISSN 1048-2008 (Let. 1, št. 2, 1990, str. 107-114)
    Vrsta gradiva - članek, sestavni del
    Leto - 1990
    Jezik - angleški
    COBISS.SI-ID - 8210265

vir: Reports in molecular theory. - ISSN 1048-2008 (Let. 1, št. 2, 1990, str. 107-114)

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