Cyclohexane in nanotubes: Direct chair-chair interconversion

摘要

DFT PBE/3 zeta 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.