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Author(s):   Nikolaeva, E.V.; Egorov, D.L.; Chachkov, D.V.; Shamov, A.G.; Khrapkovskii, G.M.
Title:   Transition state structure of the reaction of homolytic dissociation of the C-N bond and competition between dif erent mechanisms of the primary act of gas-phase monomolecular decomposition of nitrobenzene
Journal:   Russ. Chem. Bull.
Volume:   68
Page(s):   1510 - 1519
Year:   2019
Reference type:   Journal article
Squib:   2019NIK/EGO1510-1519

Reaction:   NitrobenzenePhenyl + NO2
Reaction order:   1
Temperature:   673 - 1273 K
Rate expression:   1.26x1018 [s-1] e-297100 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface (PES) was studied using quantum chemistry and rate constants were calculated using transition state theory. Several DFT methods were used for PES exploration. The quoted results were obtained using the B3LYP/6-31G(d,p) method/basis set combination. Arrenius parameters are reported not for a range of temperatures, but for several individual temperatures within a range. The quoted values are for 873 K.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
673 1.10E-5
700 8.53E-5
750 2.56E-3
800 5.04E-2
850 6.97E-1
900 7.20E0
950 5.82E1
1000 3.82E2
1050 2.09E3
1100 9.83E3
1150 4.04E4
1200 1.47E5
1250 4.85E5
1273 8.12E5