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Publication

Title:Kinetics and Thermochemistry of 2,5-Dimethyltetrahydrofuran and Related Oxolanes: Next Next-Generation Biofuels
Authors:John M. Simmie, 2012
Abstract: The enthalpies of formation, entropies, specific heats at constant pressure, enthalpy functions, and all carbon–hydrogen and carbon–methyl bond dissociation energies have been computed using high-level methods for the cyclic ethers (oxolanes) tetrahydrofuran, 2-methyltetrahydrofuran, and 2,5-dimethyltetrahydrofuran. Barrier heights for hydrogen-abstraction reactions by hydrogen atoms and the methyl radical are also computed and shown to correlate with reaction energy change. The results show a pleasing consistency and considerably expands the available data for these important compounds. Abstraction by ȮH is accompanied by formation of both pre- and postreaction weakly bound complexes. The resulting radicals formed after abstraction undergo ring-opening reactions leading to readily recognizable intermediates, while competitive H-elimination reactions result in formation of dihydrofurans. Formation enthalpies of all 2,3- and 2,5-dihydrofurans and associated radicals are also reported. It is probable that the compounds at the center of this study will be relatively clean-burning biofuels, although formation of intermediate aldehydes might be problematic.
ICHEC Project:BurnQuest: Towards a World Class Combustion Chemistry Centre
Publication:J. Phys. Chem. A, 2012, 116 (18), pp 4528–4538
URL: http://dx.doi.org/10.1021/jp301870w
Status: Published

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