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Author(s):   Simmie, J. M.; Metcalfe, W. K.
Title:   Ab Initio Study of the Decomposition of 2,5-Dimethylfuran
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   8877 - 8888
Year:   2011
Reference type:   Journal article
Squib:   2011SIM/MET8877-8888

Reaction:   1,4-epoxy-1,4-dimethyl-1-buten-3-yl radical → 2-Methylfuran + ·CH3
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   1.97x1014 [s-1] e-136931 [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]
500 9.77E-1
600 2.36E2
700 1.19E4
800 2.26E5
900 2.23E6
1000 1.39E7
1100 6.20E7
1200 2.16E8
1300 6.20E8
1400 1.53E9
1500 3.36E9
1600 6.67E9
1700 1.22E10
1800 2.09E10
1900 3.39E10
2000 5.23E10