Theoretical study of buckminsterfullerene derivatives C 60X n (X=H, F; n=2, 36, 60)

Abstract

Semi-empirical SCF calculations at the MNDO, AM1, 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 C 60X 36(T h) and C 60X 60(I h). Contrary to a previous suggestion, C 60H 60 and C 60F 60 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 C 60X 60(I h).