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Author(s):   Zhang, H.; Liu, C.Y.; Zhang, G.L.; Hou, W.J.; Sun, M.A.; Liu, B.; Li, Z.S.
Title:   Theoretical studies of the reactions of Cl atoms with CF3CH2OCHnF(3-n) (n=1, 2, 3)
Journal:   Theor. Chem. Acct.
Volume:   127
Page(s):   551 - 560
Year:   2010
Reference type:   Journal article
Squib:   2010ZHA/LIU551-560

Reaction:   CF3CH2OCH2F + ·Cl → CF3CH(·)OCH2F + HCl
Reaction order:   2
Temperature:   200 - 1500 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. Instead, rate constants for individual temperatures are presented in a graphical format.

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