کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376440 | 1504321 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of H-abstraction reaction of C2H5OH with NCO
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A direct dynamics method is employed to study the mechanism and kinetics of the hydrogen abstraction reaction of C2H5OH with NCO. The optimized geometries and frequencies of the stationary points and the minimum-energy paths (MEPs) are obtained at the MP2/6-311G(d,p) level. In order to obtain more accurate potential energy surface (PES) information and provide more credible energy data for kinetic calculation, the single-point energies along the MEPs are further computed at QCISD(T)/6-311+G(d,p)//MP2/6-311G(d,p) level. The rate constants for three channels of title reaction are calculated by canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) contributions over the wide temperature region 220-1500Â K. The theoretical overall rate constants are in good agreement with the available experimental data. For the title reaction, the methylene-H abstraction channel is dominant, while the hydroxyl-H and methyl-H abstraction channels are negligible over the whole temperature region.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 337, Issues 1â3, 16 August 2007, Pages 119-124
Journal: Chemical Physics - Volume 337, Issues 1â3, 16 August 2007, Pages 119-124
نویسندگان
Yizhen Tang, Hao Sun, Jingyu Sun, Yaru Pan, Zesheng Li, Rongshun Wang,