کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416808 | 1506922 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio and kinetics study of hydrogen abstraction from 1,1-difluoroethane by hydroxyl radical
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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: Ab initio and kinetics study of hydrogen abstraction from 1,1-difluoroethane by hydroxyl radical Ab initio and kinetics study of hydrogen abstraction from 1,1-difluoroethane by hydroxyl radical](/preview/png/5416808.png)
چکیده انگلیسی
The hydrogen abstraction reaction of 1,1-difluoroethane (HFC-152a) with OH radical is investigated by theoretical calculations. Equilibrium geometries and harmonic frequencies are calculated for all stationary points of three hydrogen abstraction reaction pathways at MP2/aug-cc-pVDZ level and the relative energies at CCSD(T)/6-311++G(d,p) level. The rate constants of each channel are evaluated using classical transition state theory with Eckart tunneling corrections over the temperature range of 200-1000 K. The overall rate constants are found to be in reasonable agreement with available experimental values. The results indicate that the α-H abstraction is the major reaction channel in the temperature range.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 901, Issues 1â3, 15 May 2009, Pages 38-43
Journal: Journal of Molecular Structure: THEOCHEM - Volume 901, Issues 1â3, 15 May 2009, Pages 38-43
نویسندگان
Linlin Zhang, Shujin Li,