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Accessibility information
Author(s):   Nguyen, T.L.; Peeters, J.; Vereecken, L.
Title:   Theoretical reinvestigation of the O(3P)+C6H6 reaction: Quantum chemical and statistical rate calculations
Journal:   J. Phys. Chem. A
Volume:   111
Page(s):   3836 - 3849
Year:   2007
Reference type:   Journal article
Squib:   2007NGU/PEE3836-3849

Reaction:   Benzene + → Products
Reaction order:   2
Temperature:   300 - 800 K
Rate expression:   4.74x10-12 [cm3/molecule s] (T/298 K)1.66 e-15215 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Sum of the addition and the abstraction channels. Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory and RRKM.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 1.07E-14
350 3.32E-14
400 7.96E-14
450 1.61E-13
500 2.88E-13
550 4.70E-13
600 7.17E-13
650 1.03E-12
700 1.43E-12
750 1.91E-12
800 2.48E-12