Theoretical Study of the Decomposition Reactions of 2-Vinylfuran

With the development of new synthetic methods, 2-vinylfuran (V2F) has become a potential renewable biofuel. In this work, the potential energy surfaces for the V2F unimolecular dissociation reaction, the H-addition reaction, and the H-abstraction reaction were constructed at the G4 level. The temperature- and pressure-dependent rate constants for the relevant reactions on the potential energy surfaces were calculated by solving the master equation based on the transition state theory and Rice-Ramsperger-Kassel-Marcus theory. The results show that the rate constant for the intramolecular H-transfer reaction of V2F with H atoms from the C(5) site to the C(4) site to form 2-vinylfuran-3(2H)-carbene, followed by the decomposition to form h145te3o, is the highest. The rate constants for the H-abstraction reaction of V2F with H atoms were the largest at C(6) on the branched chain, followed by C(7), and the rate constants for the H-abstraction reaction at C(3), C(4), and C(5) on the furan ring were not competitive. Negative temperature coefficient effects are observed for the rate constants of the addition reactions of V2F with H atoms at low pressures, with the H-addition rate constant at the C(5) site being the largest. This work not only provides the necessary rate constants for the reaction mechanism of V2F combustion but also provides theoretical guidance for the practical application of furan-based fuels.