کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591213 | 1507010 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the mechanism of the N(4S)+C2H5 reaction
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
چکیده انگلیسی
The reaction for N(4S)+C2H5 has been studied by DFT method. The geometries of the reactants, the intermediates, the transition states and the products are optimized at the B3LYP/6-311G(d,p) level. The corresponding vibration frequencies are calculated at the same level. The single-point calculations for all the stationary points are carried out at the QCISD(T)/6-311+G(d,p) level using the B3LYP/6-311G(d,p) optimized geometries. The all energies were refined at the G3B3 level. The results of the theoretical study indicate that the major products are the C2H4+3NH and H2CN+CH3 in the reaction. The majority of the products C2H4+3NH are formed via a direct hydrogen abstraction pathway c1: (R)âTS1â(C). While the products H2CN+CH3 are produced via an addition/elimination pathway a: (R)âIM1âTS2â(A). In addition, the CH3CHN+H are found to be the possible products. Furthermore, the products CH3CHN and H2CN can undergo dissociation into the products HCN and CH3CN at higher temperatures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 725, Issues 1â3, 11 July 2005, Pages 133-138
Journal: Journal of Molecular Structure: THEOCHEM - Volume 725, Issues 1â3, 11 July 2005, Pages 133-138
نویسندگان
Yong Yang, Weijun Zhang, Shixin Pei, Jie Shao, Wei Huang, Xiaoming Gao,