کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419098 | 1506994 | 2017 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Accurate vibrational spectra and reaction mechanism of the reaction of atomic hydrogen with acetonitrile
ترجمه فارسی عنوان
طیف های ارتعاشی دقیق و مکانیزم واکنش هیدروژن اتمی با استونیترول
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
The reaction of atomic hydrogen with acetonitrile has been studied extensively at the B3LYP/6-311++G** level. The potential energy surface with zero-point energy correction is drawn. All reaction channels are fully investigated with the vibrational mode analysis to reveal the reaction mechanism. From the calculations, we conclude that the C-addition path is the most favorable and the major products are HCN, CH4 and C2H6.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Brought to you by:GAYATRI VIDYA PARISHAD COLLEGE OF ENGINEERING for Women Renewal due by 31 Dec 2017
Journal: Journal of Molecular Structure: THEOCHEM - Brought to you by:GAYATRI VIDYA PARISHAD COLLEGE OF ENGINEERING for Women Renewal due by 31 Dec 2017
نویسندگان
Xingming Zhou, Xueli Cheng, Yanyun Zhao, Xiujun Tao,