Conformational Analysis of Fluoroethane in Nanotubes

Аннотация

Conformational analysis of a fluoroethane molecule encapsulated in single-walled carbon nanotubes at the DFT PBE/3ζ level of theory showed that the force field of the nanotube considerably reduces the potential barrier to internal rotation about the C–C bond due to increase of the relative stability of the eclipsed or closely related pseudo-staggered conformer, which in some cases correspond to the energy minima. This is accompanied by shortening of the C–C and C–F bonds and appearance of an electric charge on the encapsulated molecule.