کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416548 | 1506892 | 2010 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Reaction mechanism of CHClâ + CSO: A theoretical study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Reaction mechanism of CHClâ + CSO: A theoretical study Reaction mechanism of CHClâ + CSO: A theoretical study](/preview/png/5416548.png)
چکیده انگلیسی
The doublet potential energy surface (PES) for the reaction of CHClâ with CSO is explored at the B3LYP/6-311++G(d,p), B3LYP/6-311++G(3df,2p) and CCSD(T)/6-311++G(3df,2p) (single-point) levels. Various possible reaction pathways are probed. It is shown that the most favorable association between CHClâ and CSO is found to be middle-C attack forming CHClC(O)Sâ1 with no barrier. Starting from 1, the most feasible pathway is the concerted S-shift along with Cl-extrusion of 1 to form product P2(Clâ + SCHCO). The minor product channel is the concerted O-shift along with Cl-extrusion of 1 to generate product P1(Clâ + OCHCS). Further conversions of P1 may form P6(SCHClâ + CO). Because the isomers and transition states involved in the feasible pathways all lie below the reactant, the title reaction is expected to proceed very fast which is consistent with the measured large rate constant in experiment. Our calculated results may be helpful for understanding the mechanism of the title reaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 953, Issues 1â3, 15 August 2010, Pages 114-122
Journal: Journal of Molecular Structure: THEOCHEM - Volume 953, Issues 1â3, 15 August 2010, Pages 114-122
نویسندگان
Yan Li, Hui-ling Liu, Zhong-jun Zhou, Yan-bo Sun, Zhuo Li, Xu-ri Huang, Chia-chung Sun,