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Title: A computational study on the kinetics and mechanism for the unimolecular decomposition of o-nitrotoluene
Journal: J. Phys. Chem. A
Volume: 110
Page(s): 10130 - 10134
Year: 2006
Reference type: Journal article
Squib: 2006CHE/XU10130-10134
Reaction:
Benzene,1-methyl-2-nitro- → CH2C6H4NO + ·OH
Reaction order:
1
Temperature:
500 - 2000
K
Rate expression:
1.31x1013 [s-1] e-324264 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is high pressure limit
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory, RRKM, and master equation modeling over wide ranges of pressures and temperatures.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 500 | 1.75E-21 |
| 600 | 7.73E-16 |
| 700 | 8.33E-12 |
| 800 | 8.82E-9 |
| 900 | 1.99E-6 |
| 1000 | 1.51E-4 |
| 1100 | 5.24E-3 |
| 1200 | 1.01E-1 |
| 1300 | 1.23E0 |
| 1400 | 1.04E1 |
| 1500 | 6.69E1 |
| 1600 | 3.40E2 |
| 1700 | 1.43E3 |
| 1800 | 5.10E3 |
| 1900 | 1.60E4 |
| 2000 | 4.45E4 |