An SCF-MO study of the dimerisation 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 π2s+π4s additions corresponds to a stationary point with six negative force constants; the first stepwise π2s+π4s transition state is found to be highly unsymmetrical with a large barrier to reaction.