کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418876 | 1506961 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the reaction mechanism of fluorine radical with formyl cyanide
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
A detailed computational study is performed on the radical-molecule reaction between the fluorine radical (F) and formylcyanide (HCOCN). At the CCSD//B3LYP/6-311Gââ level, the barrier of H-abstraction to provide (HFÂ +Â COCN) is 15.6Â kJ/mol. The barrier of the addition to form HCOCFN is 35.3Â kJ/mol. However, there is no barrier of the FCHOCN's formation. Subsequently, there are two highly competitive dissociation pathways for FCHOCN: one is the formation of the direct H-extrusion product HÂ +Â FCOCN, and the other is the formation of HÂ +Â FCOCN via the intermediate FCOHCN. Because of the influence of the strong electron acceptor-CN to the acyl, the addition-elimination is more competitive than the direct H-transfer, in contrast 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 818, Issues 1â3, 30 September 2007, Pages 101-105
Journal: Journal of Molecular Structure: THEOCHEM - Volume 818, Issues 1â3, 30 September 2007, Pages 101-105
نویسندگان
Shuai Feng, Chuan-Zhi Sun, Feng-Ling Liu,