Collect. Czech. Chem. Commun.
1988, 53, 2339-2352
https://doi.org/10.1135/cccc19882339
Intrinsic energy of partial structure
Katsunori Sakurai and Kichisuke Nishimoto
Department of Chemistry, Osaka City University, Sumiyoshi-ku, Osaka 558, Japan
Abstract
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.
