Theoretical kinetic study of the reaction between dimethyl disulfide and OH radicals

Abstract

ABSTRACTThe potential energy profile of the reaction between dimethyl disulfide and OH• radicals is explored by utilizing ab initio and hybrid meta density functional theory methods. Having the energies and structural data of the stationary points, statistical rate theories, such as transition state theory and variable reaction coordinate-transition state theory, are employed to compute the overall rate constants, and discuss the mechanism and product channels. On the basis of the calculations, the overall rate coefficient is predicted to be 2.49 × 10−10 cm3 molecule−1 s−1 at 298 K. It is found that in the most favorable pathway, the reaction proceeds via formation of the relatively unstable intermediate CH3S•(OH)SCH3 decomposing rapidly to yield CH3S•+CH3SOH.