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Author(s):   Mishra, B. K.; Lily, M.; Chakrabartty, A. K.; Deka, R. C.; Chandra, A. K.
Title:   A DFT study on kinetics of the gas phase reactions of CH3CH2OCF3 with OH radicals and Cl atoms
Journal:   J. Fluor. Chem.
Volume:   159
Page(s):   57 - 64
Year:   2014
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2014MIS/LIL57-64

Reaction:   CH3CH2OCF3 + ·Cl → Other Products + HCl
Reaction order:   2
Temperature:   250 - 1000 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 transition state theory with tunneling correction. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expressions are given for the overall k(T) dependence or for channel-specific abstraction rate constants. Instead, rate constants for individual channels at individual temperatures are presented in a tabular format. A non-Arrhenius fit is also presented for the overall reaction: k = 8.6x10-10 exp(-(3731.8 - 501828/T)/T) cm3 molecule-1 s-1.

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