Conformational Analysis of Saturated Heterocyclic Compounds in the Presence of Solvent Molecules (Cluster Model)

Abstract

Computer simulation of the conformational behavior of substituted 1,3-dioxolanes, 1,3-dioxanes, cyclic boronic esters, and tetrahydro-1,3-oxazines in the presence of solvent molecules in the framework of various quantum chemical approximation demonstrates a good agreement between the experimental and calculated parameters of conformational transformations, in particular potential barriers to interconversion and populations of individual conformers. The number of solvent molecules surrounding the substrate molecule ranges from 4 to 10 and depends on the substrate nature. Nanotubes and fullerenes encapsulating heterocyclic molecules can be regarded as specific solvents.