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Author(s):   Taatjes, C.A.; Osborn, D.L.; Selby, T.M.; Meloni, G.; Trevitt, A.J.; Epifanovsky, E.; Krylov, A.I.; Sirjean, B.; Dames, E.; Wang, H.
Title:   Products of the Benzene + O(3P) Reaction
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   3355 - 3370
Year:   2010
Reference type:   Journal article
Squib:   2010TAA/OSB3355-3370

Reaction:   Benzene + Cyclopentadiene + CO
Reaction order:   2
Temperature:   500 - 2000 K
Pressure:  1.00 bar
Rate expression:   3.54x10-7 [cm3/molecule s] (T/298 K)-4.66 e-87044 [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 for wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Arrhenius expressions for different pressures in the 0.1 - 500 bar range are reported in tabular format. The expression presented here is for 1 bar, obtained using the quasi-steady state approach.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
500 2.56E-17
600 3.59E-16
700 2.12E-15
800 7.37E-15
900 1.82E-14
1000 3.57E-14
1100 5.93E-14
1200 8.74E-14
1300 1.18E-13
1400 1.48E-13
1500 1.77E-13
1600 2.02E-13
1700 2.24E-13
1800 2.42E-13
1900 2.55E-13
2000 2.65E-13