Abstract
The reaction between dimethyl sulfoxide (DMSO) and chlorine was studied theoretically, using ab initio calculation in a high correlated level. A systematic study of reaction paths was conducted to address the role of the (CH3)2SO−Cl adduct formation. The channels that lead to CH3SOCH2 + HCl and CH3SOCl + CH3 will be relevant, and the global atmospheric rate constant was determined to be 1.2 × 10-10 cm3 molecule-1 s-1, at 298.15 K and 1 atm. The atmospheric implications of this reaction to DMSO chemistry also are discussed.
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