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Author(s):   Xu, S.C.; Lin, M.C.
Title:   Computational study on the kinetics and mechanism for the unimolecular decomposition of C6H5NO2 and the related C6H5+NO2 and C6H5O+NO reactions
Journal:   J. Phys. Chem. B
Volume:   109
Page(s):   8367 - 8373
Year:   2005
Reference type:   Journal article
Squib:   2005XU/LIN8367-8373

Reaction:   NitrobenzenePhenyl + NO2
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   1.52x1017 [s-1] e-308467 [J/mole]/RT
Category:  Theory
Data type:   Other theoretical
Pressure dependence:   Rate constant is high pressure limit
Comments:   The kinetics and mechanisms for the unimolecular dissociation of nitrobenzene and related association reactions were studied computationally at the G2M(RCC, MP2) level of theory in conjunction with rate constant prediction with multichannel RRKM calculations.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 9.06E-16
600 2.13E-10
700 1.46E-6
800 1.10E-3
900 1.90E-1
1000 1.17E1
1100 3.42E2
1200 5.69E3
1300 6.13E4
1400 4.71E5
1500 2.76E6
1600 1.29E7
1700 5.06E7
1800 1.70E8
1900 5.03E8
2000 1.34E9