Semi-empirical theoretical study of the ground state spin of a series of non-alternant non-Kekulé molecules

Abstract

The ground state spins of an interesting class of non-Kekulé molecules are predicted to be different from that obtained using simple Hückel molecular orbital theory and Hund's rule. These predictions based on a general rule proposed recently are verified using semi-empirical AM1/CI calculations. These molecules are of potential use in developing a new class of magnetic polymers. © 1993.