کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419323 | 1506999 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on the substitution reactions CH3X+HâCH4+X (X=F, Cl, Br)
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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: Theoretical studies on the substitution reactions CH3X+HâCH4+X (X=F, Cl, Br) Theoretical studies on the substitution reactions CH3X+HâCH4+X (X=F, Cl, Br)](/preview/png/5419323.png)
چکیده انگلیسی
The new class of substitution reactions CH3X+HâCH4+X(X=F, Cl, Br) have been studied theoretically. The results show that in the CH3F+H reaction, the substitution channel does not compete with abstraction channel. In the CH3Cl+H and CH3Br+H reactions, the abstraction channels still dominate but the substitution channels should notably contribute at high temperature. A new method is proposed by topological analysis on IRC path. The relative variation trend between the breaking bond and the forming bond can be observed clearly along the reaction path. In addition, we propose a simple topological method to judge that a reaction is exothermic or endothermic.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issues 2â3, 31 January 2006, Pages 247-251
Journal: Journal of Molecular Structure: THEOCHEM - Volume 758, Issues 2â3, 31 January 2006, Pages 247-251
نویسندگان
Yong Yang, Weijun Zhang, Xiaoming Gao,