Abstract
The potential energy surface and various reaction channels of the MSIA + OH reaction have been investigated at the CCSD(T)/6-311 + G(2d, p)//B3LYP/6-31 + G(2d, p) level of theory. Four different hydrogen-bonded complexes were formed in the reactions. The calculations indicate that there are mainly two kinds of reaction mechanisms in the studied reactions, the direct CH 3 radical-abstraction reaction and the association–decomposition reaction. Owing to the higher barrier heights, the CH 3-abstraction pathway is not expected to be the favorable pathway. While, the association–decomposition reaction pathway, MSIA-b + OH → M2b → TS9 → H 2O + CH 3SO 2 → TS4 + H 2O → SO 2 + CH 3 + H 2O, is the most feasible reaction pathway, and SO 2 is the dominant final sulfur-containing product.
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