Tranter R S, Lynch P T, Randazzo J B, Lockhart J P A, Chen X, Goldsmith C F
Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439, USA.
Phys Chem Chem Phys. 2018 Apr 25;20(16):10826-10837. doi: 10.1039/c7cp07775k.
The dissociation of 2-methyl furan at high temperatures has been studied in a combined experimental and theoretical approach to elucidate the details of this multi-channel unimolecular reaction. Laser schlieren densitometry studies were performed in a diaphragmless shock tube over the range 1600 < T < 2300 K and three pressures 60, 120 and 240 Torr. The theoretical study identified many reaction paths, most of which are initiated by the formation of carbenes. Of these paths, five account for 99% consumption of 2MF, and three account for 95% consumption. Simulations of the experimental results with a model that incorporated the theoretical predictions of reaction paths failed to reproduce the experimental data. This was resolved by increasing the rate of loss of an H-atom from the methyl group in 2-methyl furan by a factor of 2-4. The resulting model provides good simulations of the complete set of experimental data. The branching fractions for the three key reactions are both temperature and pressure dependent.
