SEMIEMPIRICAL THEORETICAL-STUDY OF THE GROUND-STATE SPIN OF A SERIES OF NONALTERNANT NON-KEKULE MOLECULES

The ground state spins of an interesting class of non-Kekule molecules are predicted to be different from that obtained using simple Huckel 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.