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Title: Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by O-3(2); Implications for Combustion Modeling and Simulation
Journal: J. Phys. Chem. A
Volume: 121
Page(s): 1890 - 1899
Year: 2017
Reference type: Journal article
Squib: 2017ZHO/SIM1890-1899
Reaction:
2-Methylfuran + O2 → furan-2-yl methyl radical + HO2
Reaction order:
2
Temperature:
500 - 2000
K
Rate expression:
1.15x10-14 [cm3/molecule s] (T/298 K)3.98 e-156482 [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 with tunneling correction.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 500 | 4.04E-30 |
| 600 | 4.43E-27 |
| 700 | 7.23E-25 |
| 800 | 3.54E-23 |
| 900 | 7.73E-22 |
| 1000 | 9.51E-21 |
| 1100 | 7.69E-20 |
| 1200 | 4.53E-19 |
| 1300 | 2.08E-18 |
| 1400 | 7.86E-18 |
| 1500 | 2.53E-17 |
| 1600 | 7.17E-17 |
| 1700 | 1.82E-16 |
| 1800 | 4.24E-16 |
| 1900 | 9.11E-16 |
| 2000 | 1.83E-15 |