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Author(s):   Gao, H.; Wang, Y.; Wan, S.Q.; Liu, J.Y.; Sun, C.C.
Title:   Theoretical investigation of the hydrogen abstraction from CF3CH2CF3 by OH radicals, F, and Cl atoms: A dual-level direct dynamics study
Journal:   J. Mol. Struct. Theochem
Volume:   913
Page(s):   107 - 116
Year:   2009
Reference type:   Journal article
Squib:   2009GAO/WAN107-116

Reaction:   Propane, 1,1,1,3,3,3-hexafluoro- + ·OHH2O + (CF3)2CH·
Reaction order:   2
Temperature:   200 - 1000 K
Rate expression:   1.91x10-13 [cm3/molecule s] (T/298 K)2.51 e-14643 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.05E-17
250 1.07E-16
300 5.49E-16
350 1.87E-15
400 4.91E-15
450 1.08E-14
500 2.07E-14
550 3.63E-14
600 5.89E-14
650 9.03E-14
700 1.32E-13
750 1.86E-13
800 2.53E-13
850 3.35E-13
900 4.34E-13
950 5.51E-13
1000 6.87E-13