Ab initio study of the reaction of OH radical with methyl sulfinic acid (MSIA)

作者：Tian Yan; Tian Zhi Mei; Wei Wen Mei; He Tian Jing^*; Chen Dong Ming; Liu Fan Chen

来源：Chemical Physics, 2007, 335(2-3): 133-140.

DOI：10.1016/j.chemphys.2007.04.009

• MSIA
• OH
• ab initio
• direct abstraction
• association-decomposition

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 CH3 radical-abstraction reaction and the association-decomposition reaction. Owing to the higher barrier heights, the CH3-abstraction pathway is not expected to be the favorable pathway. While, the association-decomposition reaction pathway, MSIA-b + OH -> M2b -> TS9 -> H2O + CH3SO2 -> TS4 + H2O -> SO2 + CH3 + H2O, is the most feasible reaction pathway, and SO2 is the dominant final sulfur-containing product.

• 出版日期2007-6-20
• 单位中国科学技术大学