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Tranter, R.S.; Lynch, P.T.; Randazzo, J.B.; Lockhart, J.P.A.; Chen, X.; Goldsmith, C.F.
High temperature pyrolysis of 2-methyl furan
Phys. Chem. Chem. Phys.
10826 - 10837
2-Methylfuran → Products
1600 - 2200
Pressure: 0.32 bar
1.36x1066 [s-1] (T/298 K)-44.38 e-908963 [J/mole]/RT
Rate constant is pressure dependent
In real time
Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Model parameters were adjusted to reproduce experimental data. Modified Arrhenius expressions are presented for individual pressures of 60, 120, and 240 Torr. The quoted expression is for the overall reaction at 240 Torr.
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Rate constant values calculated from the Arrhenius expression:
|T (K)||k(T) [s-1]|