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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:   Nitrobenzene → cis-HONO + Benzyne
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   1.33x1015 [s-1] e-340062 [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 3.97E-21
600 3.31E-15
700 5.61E-11
800 8.33E-8
900 2.44E-5
1000 2.30E-3
1100 9.46E-2
1200 2.10E0
1300 2.89E1
1400 2.73E2
1500 1.91E3
1600 1.05E4
1700 4.73E4
1800 1.80E5
1900 5.96E5
2000 1.75E6