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Author(s):   Zhang, Q.Z.; Qu, X.H.; Wang, H.; Xu, F.; Shi, X.Y.; Wang, W.X.
Title:   Mechanism and Thermal Rate Constants for the Complete Series Reactions of Chlorophenols with H
Journal:   Environ. Sci. Technol.
Volume:   43
Page(s):   4105 - 4112
Year:   2009
Reference type:   Journal article
Squib:   2009ZHA/QU4105-4112

Reaction:   4-Chlorophenol + → 4-chlorophenoxy + H2
Reaction order:   2
Temperature:   600 - 1200 K
Rate expression:   4.61x10-12 [cm3/molecule s] e-46580 [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]
600 4.06E-16
650 8.33E-16
700 1.54E-15
750 2.63E-15
800 4.19E-15
850 6.33E-15
900 9.13E-15
950 1.27E-14
1000 1.70E-14
1050 2.22E-14
1100 2.83E-14
1150 3.53E-14
1200 4.33E-14