کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419137 | 1506971 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the kinetic mechanism of CHF2CHF2 and CHF2CF3 with X atoms (XÂ =Â F, Cl) reactions
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The dynamical properties of the hydrogen abstraction reactions of CHF2CHF2/CHF2CF3 + X in the temperature range 200-1500 K are investigated theoretically. The minimum energy paths (MEPs) of both reactions are calculated at the MP2/6-311G(d,p) level, and the energies along the MEPs are further refined at the G3(MP2) (single-point) level. With the aid of canonical variational transition state theory including the small-curvature tunneling correction, the rate constants of the title reactions were calculated over a wide temperature range. Agreement between the CVT/SCT rate constants and the experimental values is good. The rate constants may relate with the hardness η of the haloethane molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 808, Issues 1â3, 30 April 2007, Pages 17-24
Journal: Journal of Molecular Structure: THEOCHEM - Volume 808, Issues 1â3, 30 April 2007, Pages 17-24
نویسندگان
Xiao-lei Zhao, Yue-Meng Ji, Ze-sheng Li, Ying Wang, Jing-yao Liu,