CONFORMATIONAL BEHAVIOR OF 2-DIMETHYLAMINO-1,3-DITHIANE IN SOLUTION

Ab initio molecular orbital calculations in the gas phase and in chlor oform 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 ha ve been performed, The influence of the solvent has been studied with a self-consistent reaction field (SCRF) continuum model, The effects o f steric and electrostatic interactions on the axial-equatorial prefer ence have been investigated, The present results have been compared wi th the available experimental data.