The effect of chemical composition of the fullerene on the conformational preference of the encapsulated hexafluoroethane molecule

Abstract

Study of the structure and conformational behavior of hexafluoroethane encapsulated in the С₆₀ and С₈₀ fullerenes as well as their boron- and nitrogen-containing analogs by means of the PBE/3ζ hybrid DFT method has revealed that the encapsulated molecule exhibits the shortened С–С bond, bears certain electrical charge, and shows significant increase of the potential barrier of rotation around the C–C bond. In the cases of the С₆₀ and С₈₀ analogs doped with boron and nitrogen atoms, the marked effects are weaker.