Theoretical study of cyclic conjugation in phenes: Some hitherto unnoticed features

Abstract

Cyclic conjugation in phenes is examined by means of theBosanac-Gutman-Aihara method. In contrast to the predictions based on the analysis ofKekule orClar structures, we find that when going along the hexagons of a phene molecule, cyclic conjugation varies in a rather non-uniform manner. In contrast to a number of other homologous series of benzenoid hydrocarbons, the intensity of cyclic conjugation in phenes increases when going towards the center of the molecule.