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Author(s):   Liu, H.X.; Liu, Y.C.; Wan, S.Q.; Liu, J.Y.
Title:   Reaction of Cl with CF3CH2OCHO: A mechanistic and kinetic study
Journal:   J. Mol. Struct. Theochem
Volume:   944
Page(s):   124 - 131
Year:   2010
Reference type:   Journal article
Squib:   2010LIU/LIU124-131

Reaction:   Cl + CF3CH2OCHO → Products
Reaction order:   2
Temperature:   200 - 1000 K
Rate expression:   3.06x10-29 [cm3/molecule s] (T/298 K)-3.13 e-199 [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. The reaction proceeds exclusively via two hydrogen abstraction channels, while the Cl addition–elimination channels are unfavorable. This study show that the formyl-H-abstraction channel is the major reaction pathway at low temperatures, while as the temperature increases, methylene-H-abstraction channel becomes more important and competes with the former.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 9.47E-29
250 4.82E-29
300 2.77E-29
350 1.73E-29
400 1.15E-29
450 8.00E-30
500 5.78E-30
550 4.31E-30
600 3.29E-30
650 2.57E-30
700 2.04E-30
750 1.65E-30
800 1.35E-30
850 1.12E-30
900 9.38E-31
950 7.93E-31
1000 6.76E-31