Theoretical Studies on the Reaction Kinetics of Methyl 2-Furoate with Hydroxyl Radical

Methyl 2-furoate (FAME2) is a model for the potential renewable biofuel of dimethyl furan-2, 5-dicarboxylate, with the development of its new synthesis method. The potential energy surfaces of H-abstractions and OH-additions between FAME2 and hydroxyl radical (OH) were studied using CCSD(T)/CBS//M062X/cc-pVTZ. The subsequent isomerization and decomposition reactions were also determined for the primary radicals produced. The results showed that H-abstraction on the branched methyl group was the dominant channel and that the OH-addition reactions on the furan ring had a significant pressure dependency. The rate coefficients presented here provide important kinetic data to support future improvement of the combustion mechanism of FAME2, and present a sound basis for further research into practical fuels.