Cyclohexane in nanotubes: Direct chair–chair interconversion

Аннотация

DFT PBE/3ζ study of conformational transformations of cyclohexane inside nanotubes with chirality indices of (8,0) and (5,5) showed that the encapsulated molecule is characterized by shortened C–C bonds, some electric charge, and reduced barrier to chair–chair interconversion in comparison to the free molecule. Unlike free cyclohexane, no twist conformer as intermediate minimum on the potential energy surface was localized for the encapsulated molecule.