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

摘要

Using the hybrid DFT method PBE/3 zeta 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.