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Title: Molecular Hydrogen Elimination From 2,5-Dihydrofuran, 2,3-Dihydrofuran, and 2-Methyl-2,5-Dihydrofuran: Quantum Chemical and Kinetics Calculations
Journal: Int J. Chem. Kinet.
Volume: 33
Page(s): 685 - 697
Year: 2001
Reference type: Journal article
Squib: 2001DUB/LIF685-697
Reaction:
Furan, 2,5-dihydro-2-methyl- → 2-Methylfuran + H2
Reaction order:
1
Temperature:
595 - 680
K
Rate expression:
6.45x1012 [s-1] e-202589 [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 with tunneling correction. Temperature ranges are approximate as they are not stated explicitly. Thus, they were taken from the plots in the article.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 595 | 1.06E-5 |
| 600 | 1.49E-5 |
| 625 | 7.56E-5 |
| 650 | 3.39E-4 |
| 675 | 1.36E-3 |
| 680 | 1.77E-3 |