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Author(s):   Fathi, Y.; Meloni, G.
Title:   Study of the Synchrotron Photoionization Oxidation of 2-Methylfuran Initiated by O(P-3) under Low-Temperature Conditions at 550 and 650 K
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   6966 - 6980
Year:   2017
Reference type:   Journal article
Squib:   2017FAT/MEL6966-6980

Reaction:   2-Methylfuran + → Other Products + 1,3-Butadiene
Reaction order:   2
Reference reaction:   2-Methylfuran + → Products
Reference reaction order:   2
Temperature:   550 K
Pressure:  9.33E-3 bar
Rate expression:   3.6x10-2±1.5x10-2
Category:  Experiment
Data type:   Relative rate value measured
Pressure dependence:   None reported
Experimental procedure:   Static or low flow - Data taken vs time
Excitation technique:   Flash photolysis (laser or conventional)
Time resolution:   In real time
Analytical technique:   Mass spectrometry
Comments:   The O-atom-initiated oxidation of 2-methylfuran was investigated using vacuum-ultraviolet synchrotron radiation from the Advanced Light Source at Lawrence Berkeley National Laboratory. Reaction species were studied by multiplexed photoionization mass spectrometry at 550 and 650 K. The oxygen addition pathway is favored in this reaction, forming four triplet diradicals that undergo intersystem crossing into singlet epoxide species that lead to the formation of products at m/z 30 (formaldehyde), 42 (propene), 54 (1-butyne, 1,3-butadiene, and 2-butyne), and 70 (2-butenal, methyl vinyl ketone, and 3-butenal). Mass-to-charge ratios, photoionization spectra, and adiabatic ionization energies for each primary reaction species were obtained and used to characterize their identities. In addition, by means of electronic structure calculations, potential energy surface scans of the different species produced throughout the oxidation were examined to further validate the primary chemistry occurring. In the quoted value of the branching fraction, the denominator, apparently, includes not only the products of the primary reaction but also those of secondary chemistry.

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