Hexahydropyrimidin-2-one in nanotubes: Structural changes and conformational preferences

摘要

Investigation of conformational transformations of hexahydropyrimidin-2-one in the cavity of nanotubes with chirality indices (5,5) and (8,0) using DFT-method PBE/3 zeta has shown that the encapsulated heterocyclic system has shortened D-N bonds, elongated D=D bond, bears an electric charge and is characterized by an increased potential barrier of interconversion as compared to the free molecule. In the case of (4,4) nanotube, a virtual reaction of the molecule in the cavity with the carbon atoms of the nanotube occurs.