THEORETICAL-STUDY OF BUCKMINSTERFULLERENE DERIVATIVES C60X(N) (X=H, F N = 2, 36, 60)

Semi-empirical SCF calculations at the MNDO, AMI, and PM3 levels are reported for the title compounds. The predicted relative stabilities are discussed for all 18 clusters studied. The calculated equilibrium geometries and vibrational spectra are presented for C60X36(T(h)) and C60X60(I(h)). Contrary to a previous suggestion, C60H60 and C60F60 prefer an icosahedral I(h) structure over a distorted I structure. The calculated bond dissociation enthalpies, equilibrium bond lengths, and vibrational frequencies indicate a reduced C-X bond strength in C60X60(I(h)).