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Author(s):   Friese, P.; Simmie, J. M.; Olzmann, M.
Title:   The reaction of 2,5-dimethylfuran with hydrogen atoms - An experimental and theoretical study
Journal:   Proc. Combust. Inst.
Volume:   34
Page(s):   233 - 239
Year:   2013
Reference type:   Journal article
Squib:   2013FRI/SIM233-239

Reaction:   1,4-epoxy-1,4-dimethyl-1-buten-3-yl radical → 2-Methylfuran + ·CH3
Reaction order:   1
Temperature:   950 - 1250 K
Rate expression:   5.01x1014 [s-1] e-141300 [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.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
950 8.53E6
975 1.35E7
1000 2.09E7
1025 3.16E7
1050 4.68E7
1075 6.83E7
1100 9.78E7
1125 1.38E8
1150 1.91E8
1175 2.62E8
1200 3.54E8
1225 4.73E8
1250 6.24E8