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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:
Nitrobenzene → 6(S)-7-oxa-8-azabicyclo[4.2.0]octa-1(8),2,4-triene 8-oxide
Reaction order:
1
Temperature:
298 - 718
K
Rate expression:
3.98x1011 [s-1] e-267700 [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 673 K.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 298 | 4.76E-36 |
| 300 | 9.78E-36 |
| 325 | 3.76E-32 |
| 350 | 4.45E-29 |
| 375 | 2.05E-26 |
| 400 | 4.39E-24 |
| 425 | 5.00E-22 |
| 450 | 3.36E-20 |
| 475 | 1.45E-18 |
| 500 | 4.31E-17 |
| 525 | 9.24E-16 |
| 550 | 1.50E-14 |
| 575 | 1.91E-13 |
| 600 | 1.97E-12 |
| 625 | 1.69E-11 |
| 650 | 1.22E-10 |
| 675 | 7.66E-10 |
| 700 | 4.21E-9 |
| 718 | 1.33E-8 |