Algebraic Kekulé Formulas for Benzenoid Hydrocarbons

  • Milan Randic
  • Published 2004 in Journal of Chemical Information and Modeling


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.

DOI: 10.1021/ci0304167

Cite this paper

@article{Randic2004AlgebraicKF, title={Algebraic Kekul{\'e} Formulas for Benzenoid Hydrocarbons}, author={Milan Randic}, journal={Journal of chemical information and computer sciences}, year={2004}, volume={44 2}, pages={365-72} }