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Title: Production of Aliphatic and Aromatic Compounds in the High Temperature Decomposition of Propargyl Chloride. Single Pulse Shock Tube Experiments, Quantum Chemical Calculations, and Computer Modeling
Journal: J. Phys. Chem. A
Volume: 123
Page(s): 811 - 822
Year: 2019
Reference type: Journal article
Squib: 2019DUB/TAM811-822
Reaction:
2,4,5-cyclohexatriene → Benzene
Reaction order:
1
Temperature:
1000 - 1350
K
Rate expression:
1.2x1012 [s-1] e-1700 [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.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 1000 | 9.78E11 |
| 1025 | 9.83E11 |
| 1050 | 9.88E11 |
| 1075 | 9.92E11 |
| 1100 | 9.96E11 |
| 1125 | 1.00E12 |
| 1150 | 1.00E12 |
| 1175 | 1.01E12 |
| 1200 | 1.01E12 |
| 1225 | 1.02E12 |
| 1250 | 1.02E12 |
| 1275 | 1.02E12 |
| 1300 | 1.03E12 |
| 1325 | 1.03E12 |
| 1350 | 1.03E12 |