Theoretical Study on the CF3CH3+&#183;OH Reaction

Abstract

Abstract: The elementary reaction of CF₃CH₃+^·OH was studied by using density functional theory(DFT) B3LYP method with the 6-31G(d,p) basis set. There are six pathways of the reaction of CF₃CH₃ with ^·OH radical: direct hydrogen abstraction, direct fluorine abstraction, CF₃ substitution, CH₃ substitution, fluorine substitution and hydrogen substitution. Four substitution reactions are S_N2 reaction. We affirmed that the main reaction pathway of the reaction CF₃CH₃+^.OH is a direct hydrogen abstraction.

Key words: Reaction mechanism, CF₃CH₃, ~.OH, Density functional theory method

CLC Number:

O641

TrendMD:

WANG Huan-Jie, REN Hao, FENG Da-Cheng, GU Yue-Shu. Theoretical Study on the CF₃CH₃+^·OH Reaction[J]. Chem. J. Chinese Universities, 2005, 26(9): 1677.

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Theoretical Study on the CF₃CH₃+^·OH Reaction

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