SCF-MO STUDY OF THE DIMERIZATION REACTION OF HEMIFULLERENE (C30H12) TO THE POTENTIAL FULLERENE PRECURSOR C60H24

AM1 and PM3 SCF-MO calculations suggest the dimerisation of hemifullerene 1 to 2 by a mechanism involving six concurrent (pi)2(s) + (pi)4(s) additions corresponds to a stationary point with six negative force constants; the first stepwise (pi)2(s) + (pi)4(s) transition state is found to be highly unsymmetrical with a large barrier to reaction.