کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395155 | 1505657 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study on the thermal reaction mechanisms of fluorobutanesulfonyl azide with pyrazine under solvent free condition
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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: A DFT study on the thermal reaction mechanisms of fluorobutanesulfonyl azide with pyrazine under solvent free condition A DFT study on the thermal reaction mechanisms of fluorobutanesulfonyl azide with pyrazine under solvent free condition](/preview/png/5395155.png)
چکیده انگلیسی
The thermal reaction mechanisms of fluorobutanesulfonyl azide with pyrazine under solvent free condition have been studied by density functional theory (DFT) in this paper. Four possible reaction channels including two stepwise channels (channels 1 and 2) and the other two concerted channels (channels 3 and 4) are shown. The calculated results indicate that the stepwise channels (channels 1 and 2) should be easier to occur than the concerted channels (channels 3 and 4), and one of the stepwise channels (channel 1) is the most energy favorable reaction path among all the four possible channels, thus, the main product should be the pyrazinium N-fluorobutanesulfonyl ylide, which is consistent with the experimental result. Moreover, the highest energy barrier of channel 1 is 35.10Â kcal/mol at the B3LYP/6-31G (d, p) level (which is 33.97Â kcal/mol at the B3LYP/6-311++G (2d, 2p) level), this should be not a very high energy barrier for the experimental temperature (418Â K). Furthermore, there are very small differences between the calculated results of two different levels. Therefore, it should be reliable that the stepwise reaction channel is the main reaction path in this reaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 968, Issues 1â3, 15 August 2011, Pages 39-43
Journal: Computational and Theoretical Chemistry - Volume 968, Issues 1â3, 15 August 2011, Pages 39-43
نویسندگان
Donghui Wei, Liangguang Wang, Mingsheng Tang,