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©NIST, 2013
Accessibility information
Author(s):   Fan, Y. H.; Wen, J. M.; Zhao, Y.; Wang, L.
Title:   Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br)
Journal:   J. Fluor. Chem.
Volume:   150
Page(s):   39 - 45
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013FAN/WEN39-45

Reaction:   CF3CHFCF3 + ·F(CF3)2CF + HF
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   3.01x10-12 [cm3/molecule s] (T/298 K)1.46 e-6350 [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 3.69E-14
300 2.38E-13
400 6.86E-13
500 1.39E-12
600 2.34E-12
700 3.52E-12
800 4.90E-12
900 6.47E-12
1000 8.22E-12
1100 1.01E-11
1200 1.22E-11
1300 1.44E-11
1400 1.67E-11
1500 1.92E-11
1600 2.17E-11
1700 2.44E-11
1800 2.72E-11
1900 3.01E-11
2000 3.31E-11