Conformational analysis of 1,3-dioxane in nanotubes

Аннотация

Computer simulation of conformational transformations of 1,3-dioxane molecule within model single-walled carbon nanotubes (hybrid DFT-method PBE/3ζ) showed that the nanosystem considerably affects the conformational equilibrium and the nature of the main minimum on PES, first of all, because of its diameter. The decrease in the latter led to unusual shift of the conformational equilibrium of 1,3-dioxane to the side of 2,5-twist-form.