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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:
CF3O2 → ·CF3 + O2
Reaction order:
1
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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