کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5376537 1504323 2007 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio study of the reaction of OH radical with methyl sulfinic acid (MSIA)
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio study of the reaction of OH radical with methyl sulfinic acid (MSIA)
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 335, Issues 2–3, 20 June 2007, Pages 133-140
نویسندگان
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