کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417257 | 1506926 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the reaction mechanism of vinyl radical with formyl cyanide
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study on the reaction mechanism of vinyl radical with formyl cyanide Theoretical study on the reaction mechanism of vinyl radical with formyl cyanide](/preview/png/5417257.png)
چکیده انگلیسی
A detailed computational study is performed on the radical-molecule reaction between the Vinyl radical (C2H3) and formylcyanide (HCOCN). At the B3LYP/6-311G** and CCSD levels, the barrier of H-abstraction to provide (C2H4Â +Â COCN) is 19.2 and 35.1Â kJ/mol, respectively. The barrier of the addition to form H2CCHCOHCN is 9.1 and 15.5Â kJ/mol, respectively. Subsequently, there is only one highly competitive dissociation pathway for H2CCHCOHCN: the formation of C2H4Â +Â COCN via the intermediate H2CCH2COCN. Thanks to the influence of the strong electron acceptor-CN to the acyl, both the involved transition states and intermediates of the H2CCHCOHCN evolution lie energetically lower than the entrance addition transition state, the addition-elimination is more competitive than the direct H-transfer which results in C2H3Â +Â HCOCN reaction, which ridiculously contradict to previous expectation. The present results can be useful for future experimental investigation on the title reaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 897, Issues 1â3, 15 March 2009, Pages 1-5
Journal: Journal of Molecular Structure: THEOCHEM - Volume 897, Issues 1â3, 15 March 2009, Pages 1-5
نویسندگان
Shuai Feng, Wen-Zeng Duan, Qing Liu, Feng-Ling Liu,