1,1,1-Trifluoroethane encapsulated in fullerenes: Structural and conformational features

Resumo

DFT PBE/3ζ study of the structure and conformations of 1,1,1-trifluoroethane molecule encapsulated in fullerenes C₆₀ and C₈₀, as well as in their analogs with boron–nitrogen units, showed that the encapsulated molecule is characterized by shortened C–C bond, negative charge, and considerably increased barrier to rotation about the carbon–carbon bond. All mentioned effects diminish in the case of C₆₀ doped with boron and nitrogen atoms.