Tp. Radhakrishnan, SEMIEMPIRICAL THEORETICAL-STUDY OF THE GROUND-STATE SPIN OF A SERIES OF NONALTERNANT NON-KEKULE MOLECULES, Chemical physics letters, 207(1), 1993, pp. 15-18
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.