Unimolecular decomposition of 2,5-dimethylfuran: a theoretical chemical kinetic study.


The unimolecular decomposition of 2,5-dimethylfuran (DMF), a promising next-generation biofuel, was studied at the CBS-QB3 level of theory. As most of its decomposition routes remain unknown, a large number of pathways were explored: initial C-H bond fission, biradical ring opening, H-atom and CH(3)-group transfers involving carbene intermediates. Based on… (More)
DOI: 10.1039/c2cp41927k