A THEORETICAL STUDY ON INTERACTION AND STABILITY OF COMPLEXES BETWEEN DIMETHYL SULFIDE AND CARBON DIOXIDE
Abstract
Interactions of dimethyl sulfide with CO 2 are investigated using MP2 method with the 6-311++G(2d,2p) basis set. Nine stable geometries are observed, in which DMS ∙∙∙2CO 2 is found to be more stable than DMS ∙∙∙1CO 2 . Interaction energies for all the compexes with ZPE and BSSE corrections at MP2/aug-cc-pVTZ//MP2/6-311++G(2d,2p) range from -2.7 to -22.0 kJ.mol -1 . The AIM and NBO results show that the stability of DMS ∙∙∙xCO 2 complexes (x=1,2) are determined by S∙∙∙ C=O Lewis acid-base interaction and an additional contribution of C−H∙∙∙O hydrogen bond and S(O)∙∙∙O c halcogen-chalcogen interaction. Remarkably, the SAPT2+ analysis indicates that the contribution of induction term to the total stabilization energy is more important than other energetic components.