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Title: The phenyl plus phenyl reaction as pathway to benzynes: An experimental and theoretical study
Journal: Chem. Phys. Lett.
Volume: 513
Page(s): 20 - 26
Year: 2011
Reference type: Journal article
Squib: 2011DUR/OLZ20-26
Reaction:
Phenyl + Phenyl → Benzene + Benzyne
Reaction order:
2
Temperature:
1000 - 2000
K
Rate expression:
1.45x10-15 [cm3/molecule s] (T/298 K)4.30 e-3326 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure independent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. The quoted expression is the sum of all benzyne producing channels.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 1000 | 1.77E-13 |
| 1100 | 2.76E-13 |
| 1200 | 4.14E-13 |
| 1300 | 5.99E-13 |
| 1400 | 8.42E-13 |
| 1500 | 1.16E-12 |
| 1600 | 1.55E-12 |
| 1700 | 2.04E-12 |
| 1800 | 2.65E-12 |
| 1900 | 3.38E-12 |
| 2000 | 4.25E-12 |