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Author(s):   da Silva, G.; Hamdan, M.R.; Bozzelli, J.W.
Title:   Oxidation of the Benzyl Radical: Mechanism, Thermochemistry, and Kinetics for the Reactions of Benzyl Hydroperoxide
Journal:   J. Chem. Theory Comput.
Volume:   5
Page(s):   3185 - 3194
Year:   2009
Reference type:   Journal article
Squib:   2009DAS/HAM3185-3194

Reaction:   C6H5CH2OOH → ·OH + C6H5CH2O
Reaction order:   1
Temperature:   300 - 2000 K
Pressure:  1.01 bar
Rate expression:   7.89x1021 [s-1] (T/298 K)-10.27 e-212171 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using master equation and RRKM modeling at pressures between 0.01 and 100 atm. Arrhenius expressions for individual pressures are presented in table 4 of the article. A high-pressure-limit expression given in the text (3.29x1013 T0.42 exp(-20.08/T) s-1) is apparently erroneous - a typo or misprint. Arrhenius expressions for 1 atm is given here.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 8.43E-16
400 7.56E-8
500 2.66E-3
600 2.02E0
700 1.80E2
800 4.36E3
900 4.50E4
1000 2.60E5
1100 9.94E5
1200 2.81E6
1300 6.34E6
1400 1.20E7
1500 2.00E7
1600 2.98E7
1700 4.09E7
1800 5.24E7
1900 6.34E7
2000 7.32E7