Conformational behavior of 2-dimethylamino-1,3-dithiane in solution

Abstract

Ab initio molecular orbital calculations in the gas phase and in chloroform have been carried out to study the conformational equilibrium of 2-dimethylamino-1,3-dithiane. Full optimizations at the HF/6-31G, HF/6-31G* levels and single point calculations at the MP2/6-31G* level have been performed. The influence of the solvent has been studied with a self-consistent reaction field (SCRF) continuum model. The effects of steric and electrostatic interactions on the axial–equatorial preference have been investigated. The present results have been compared with the available experimental data.