Literature DB >> 15032513

Algebraic Kekulé formulas for benzenoid hydrocarbons.

Milan Randić1.   

Abstract

By assigning two pi-electrons of CC double bonds in a Kekulé valence structure to a benzene ring if not shared by adjacent rings and one pi-electron if CC double bond is shared by two rings we arrived at numerical valence formulas for benzenoid hydrocarbons. We refer to numerical Kekulé formulas as algebraic Kekulé valence formulas to contrast them to the traditional geometrical Kekulé valences formulas. The average over all numerical Kekulé valence structures results in a single numerical structure when a benzenoid hydrocarbon molecule is considered. By ignoring numerical values the novel quantitative formula transforms into a qualitative one which can replace incorrectly used notation of pi-electron sextets to indicate aromatic benzenoids by placing inscribed circles in adjacent rings-which contradicts Clar's characterization of benzenoid hydrocarbons.

Entities:  

Year:  2004        PMID: 15032513     DOI: 10.1021/ci0304167

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN: 0095-2338


  1 in total

Review 1.  Quantum-mechanical calculations on molecular substructures involved in nanosystems.

Authors:  Beata Szefler; Mircea V Diudea
Journal:  Molecules       Date:  2014-09-26       Impact factor: 4.411

  1 in total

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