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Author(s):   Uc, V.H.;Alvarez-Idaboy, J.R.;Galano, A.;Garcia-Cruz, I.;Vivier-Bunge, A.
Title:   Theoretical determination of the rate constant for OH hydrogen abstraction from toluene
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   10155 - 10162
Year:   2006
Reference type:   Journal article
Squib:   2006UC/ALV10155-10162

Reaction:   Toluene + ·OH → Products
Reaction order:   2
Temperature:   275 - 1000 K
Rate expression:   1.03x10-11 [cm3/molecule s] e-9498 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   OH hydrogen abstraction from toluene was studied. Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. Rate constants for individual abstraction channels were calculated for a wide range of temperatures. However, Arrhenius expressions are not given for the individual channel k(T) dependences. Instead, rate constants for individual temperatures are presented in a tabular format. Only the temperature dependence of the overall abstraction rate constant is given in Arrhenius format.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
275 1.62E-13
300 2.29E-13
350 3.94E-13
400 5.92E-13
450 8.14E-13
500 1.05E-12
550 1.29E-12
600 1.53E-12
650 1.78E-12
700 2.01E-12
750 2.25E-12
800 2.47E-12
850 2.69E-12
900 2.89E-12
950 3.09E-12
1000 3.29E-12