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Density Functional Theory and ab Initio Direct Dynamics Studies on the Hydrogen Abstraction Reactions of Chlorine Atoms with CHCl 3- n F n ( n = 0, 1, and 2) and CH 2 Cl 2

✍ Scribed by Xiao, Jing-Fa; Li, Ze-Sheng; Ding, Yi-Hong; Liu, Jing-Yao; Huang, Xu-Ri; Sun, Chia-Chung


Book ID
126035641
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
84 KB
Volume
106
Category
Article
ISSN
1089-5639

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## Abstract A direct dynamics study is carried out for the hydrogen abstraction reactions Cl + CH~4βˆ’__n__~F~__n__~ (__n__ = 1–3) in the temperature range of 200–1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&H‐LYP/6‐311G(d,p) level, and the energies along the ME

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## Abstract The hydrogen abstraction reactions of Cl atom with a series of fluorinated alcohols, i.e., CH~3βˆ’__n__~F~__n__~CH~2~OH + Cl (__n__ = 1–3) (R1–R3) have been studied systematically by __ab initio__ direct dynamics method and the canonical variational transition state theory (CVT). The pote