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)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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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 â M2b â TS9 â H2O + CH3SO2 â TS4 + H2O â 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 2â3, 20 June 2007, Pages 133-140
Journal: Chemical Physics - Volume 335, Issues 2â3, 20 June 2007, Pages 133-140
نویسندگان
Yan Tian, Zhi-Mei Tian, Wen-Mei Wei, Tian-Jing He, Dong-Ming Chen, Fan-Chen Liu,