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Title: Benzoxyl Radical Decomposition Kinetics: Formation of Benzaldehyde plus H, Phenyl + CH2O, and Benzene plus HCO
Journal: J. Phys. Chem. A
Volume: 113
Page(s): 6979 - 6986
Year: 2009
Reference type: Journal article
Squib: 2009DAS/BOZ6979-6986
Reaction:
C6H5CH(·)OH → C6H5CH2O·
Reaction order:
1
Temperature:
298 - 2000
K
Rate expression:
8.11x108 [s-1] (T/298 K)3.88 e-167193 [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 transition state theory and RRKM.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 298 | 4.01E-21 |
| 300 | 6.46E-21 |
| 400 | 3.73E-13 |
| 500 | 2.06E-8 |
| 600 | 3.41E-5 |
| 700 | 7.44E-3 |
| 800 | 4.53E-1 |
| 900 | 1.17E1 |
| 1000 | 1.64E2 |
| 1100 | 1.48E3 |
| 1200 | 9.49E3 |
| 1300 | 4.70E4 |
| 1400 | 1.89E5 |
| 1500 | 6.44E5 |
| 1600 | 1.91E6 |
| 1700 | 5.06E6 |
| 1800 | 1.22E7 |
| 1900 | 2.71E7 |
| 2000 | 5.61E7 |