Abstract
The atmospheric reaction between dimethyl sulfide and chlorine atoms was studied theoretically at the UQCISD(T)/DZP//UMP2/DZP level of calculation. The molecular structure and relative stability of several possible adducts between these two species were investigated. We have obtained four additional adducts bound through the carbon and hydrogen atoms, besides the one already known, where the intermolecular bond occurs between the chlorine atom and the lone pair of the sulfur atom. These complexes are very weakly bound, and only one of them can lead to reaction. Four possible channels for the reaction were investigated, and we have found that the (CH3)2SCl adduct and the products of hydrogen abstraction, CH3SCH2 and HCl, are the most important ones. The reaction ΔG° values for these two channels are negative, −5.63 −5.33 kcal/mol, respectively, and the rate constants very large, because these reactions proceed without energy barrier. However, under atmospheric conditions, the estimate of the equilibrium co...
Published Version
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