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Author(s):   Chan, W.-T.; Heck, S.M.; Pritchard, H.O.
Title:   Reaction of Nitrogen Dioxide with Hydrocarbons and Its Influence on Spontaneous Ignition. A Computational Study
Journal:   Phys. Chem. Chem. Phys.
Volume:   3
Page(s):   56 - 62
Year:   2001
Reference type:   Journal article
Squib:   2001CHA/HEC56-62

Reaction:   Benzene + NO2 → cis-HONO + Phenyl
Reaction order:   2
Temperature:   600 - 1100 K
Rate expression:   1.23x10-10 [cm3/molecule s] e-159829 [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 transition state theory with tunneling correction. The authors recommend using activation energies that are 5.0 kcal/mol lower than those listed.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
600 1.50E-24
650 1.76E-23
700 1.46E-22
750 9.08E-22
800 4.51E-21
850 1.85E-20
900 6.51E-20
950 2.00E-19
1000 5.51E-19
1050 1.38E-18
1100 3.16E-18