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Author(s):   Zhao, X.L.; Ji, Y.M.; Li, Z.S.; Wang, Y.; Liu, J.Y.
Title:   On the kinetic mechanism of CHF2CHF2 and CHF2CF3 with X atoms (X = F, Cl) reactions
Journal:   J. Mol. Struct. Theochem
Volume:   808
Page(s):   17 - 24
Year:   2007
Reference type:   Journal article
Squib:   2007ZHA/JI17-24

Reaction:   C2F5H + ClC2F5 + HCl
Reaction order:   2
Temperature:   200 - 1500 K
Rate expression:   1.2x10-12 [cm3/molecule s] (T/298 K)2.46 e21711 [J/mole]/RT
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.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 2.11E-7
300 7.38E-9
400 1.70E-9
500 7.98E-10
600 5.23E-10
700 4.11E-10
800 3.58E-10
900 3.33E-10
1000 3.22E-10
1100 3.21E-10
1200 3.27E-10
1300 3.36E-10
1400 3.50E-10
1500 3.66E-10