## Abstract The mechanisms and dynamics studies of the OH radical and Cl atom with CF~3~CHClOCHF~2~ and CF~3~CHFOCHF~2~ have been carried out theoretically. The geometries and frequencies of all the stationary points are optimized at the B3LYP/6β311G(d,p) level, and the energy profiles are further
Theoretical Investigation of the Reactions of CF 3 CHFOCF 3 with the OH Radical and Cl Atom
β Scribed by Jia, Xiujuan; Liu, Youjun; Sun, Jingyu; Sun, Hao; Su, Zhongmin; Pan, Xiumei; Wang, Rongshun
- Book ID
- 120249353
- Publisher
- American Chemical Society
- Year
- 2010
- Tongue
- English
- Weight
- 752 KB
- Volume
- 114
- Category
- Article
- ISSN
- 1089-5639
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## Abstract A dualβlevel direct dynamic method is employed to study the reaction mechanisms of CF~3~CH~2~OCHF~2~ (HFEβ245fa2; HFEβ245mf) with the OH radicals and Cl atoms. Two hydrogen abstraction channels and two displacement processes are found for each reaction. For further study, the reaction m