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Author(s):   Yang, L.; Liu, J.Y.; Wan, S.Q.; Li, Z.S.
Title:   Theoretical Studies of the Reactions of CF3CHClOCHF2/CF3CHFOCHF2 with OH Radical and Cl Atom And Their Product Radicals with OH
Journal:   J. Comput. Chem.
Volume:   30
Page(s):   565 - 580
Year:   2009
Reference type:   Journal article
Squib:   2009YAN/LIU565-580

Reaction:   ·Cl + CHF2OCHClCF3 → CF3C(·)ClOCHF2 + HCl
Reaction order:   2
Temperature:   200 - 2000 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 tabular format in the Supporting Information to the article. Kinetic isotope effects due to deuterium substitution were also calculated for the 298 - 2000 K temperature range and presented in a tabular format.

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