engleski

On coding and ordering benzenoids and their Kekulé structures by using Kekulé index and some related codes

First we review the less known work by Wiswesser et al. on coding benzenoids. Then we present the use of Kekulé index for characterization of Kekulé structures of benzenoids and compare the obtained ordering with the ordering based on their numeric (algebraic) representation. Finally, we report the resonance energies of studied benzenoids, computed using the conjugated-circuit approach. The ordering of benzenoids by using their normalized π-electron energies parallels that obtained by the Wiswesser codes. Additionally, we find that average Kekulé index is highly (negatively) correlated with the total π-electron energies Eπ of benzenoids normalized by the number of atoms (r = -0.994), and also fairly correlate with the average resonance energies of benzenoids averaged over all isomers (r = -0.949).

benzenoids, Kekulé index

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