Collect. Czech. Chem. Commun. 1988, 53, 2339-2352

Intrinsic energy of partial structure

Katsunori Sakurai and Kichisuke Nishimoto

Department of Chemistry, Osaka City University, Sumiyoshi-ku, Osaka 558, Japan


A modified model Hamiltonian has been proposed for the analysis of a given partial structure in the molecule. With this Hamiltonian, some interesting mirror image relationships have been derived. The calculated results for the intrinsic energies of hexagons (Benzene Character) in hydrocarbons showed that the stability of hexagon is well correlated with the number of Kekule structures.