1,3-Dioxa-2-silacyclohexane in nanotubes: Conformational transformations and structural features

Abstract

Using the hybrid DFT method PBE/3ζ conformational transformations of 1,3-dioxa-2-silacyclohexane in the model one-layer carbon nanotubes were investigated. It was found that the effect of the nanotube force field results in shortening of the Si–O bond distances, decrease in the OSiO bond angle and increase in the interconversion barrier between the chair or semi-chair forms, as well as in appearing of the negative charge on the encapsulated molecule.