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Author(s):   Saheb, V.; Javanmardi, M.
Title:   Theoretical studies on the mechanism and kinetics of the reaction of CF3 radical with oxygen molecule
Journal:   J. Fluorine Chem.
Volume:   211
Page(s):   154 - 158
Year:   2018
Reference type:   Journal article
Squib:   2018SAH/JAV154-158

Reaction:   ·CF3 + O2CF3O2
Reaction order:   2
Temperature:   200 - 1600 K
Pressure:  1.33E-4 - 2.67 bar
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory and RRKM model along with a modified strong collision approximation. Rate constants were calculated for wide ranges of temperatures and pressures; however, no Arrhenius expressions are given for the k(T) dependences. Instead, rate constants for are presented in a graphical format.

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