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Author(s):   Zhang, H.; Liu, C.Y.; Zhang, G.L.; Hou, W.J.; Sun, M.A.; Liu, B.; Li, Z.S.
Title:   Theoretical studies of the reactions of Cl atoms with CF3CH2OCHnF(3-n) (n=1, 2, 3)
Journal:   Theor. Chem. Acct.
Volume:   127
Page(s):   551 - 560
Year:   2010
Reference type:   Journal article
Squib:   2010ZHA/LIU551-560

Reaction:   CF3CH2OCHF2 + ·Cl → Other Products + HCl
Reaction order:   2
Temperature:   200 - 1500 K
Rate expression:   1.11x10-15 [cm3/molecule s] (T/298 K)4.30 e8807 [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. Rate constants for individual abstraction channels are presented in graphical format.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 3.99E-14
300 3.90E-14
400 5.56E-14
500 8.55E-14
600 1.32E-13
700 1.98E-13
800 2.92E-13
900 4.18E-13
1000 5.84E-13
1100 7.99E-13
1200 1.07E-12
1300 1.41E-12
1400 1.83E-12
1500 2.35E-12