Theoretical Kinetic Study of Thermal Decomposition of 5-Methyl-2-ethylfuran.

ABSTRACT: With the advancement of new synthetic techniques, 5-Methyl-2-ethylfuran (5-MEF) has emerged as a promising renewable biofuel. In this study, the potential energy surfaces for the unimolecular dissociation reaction, H-addition reaction, and H-abstraction reaction of 5-MEF were mapped at the CBS-QB3 level. The temperature- and pressure-dependent rate constants for these reactions on the potential energy surfaces were determined by solving the master equation, using both transition state theory and Rice-Ramsperger-Kassel-Marcus theory. The results showed that the dissociation reaction of the C(6) site on the branched chain of 5-MEF has the largest rate constant and is the main decomposition pathway, while the dissociation reaction of the H atom on the furan ring has a lower rate constant and

SUBMITTER: He W 

PROVIDER: S-EPMC11990546 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature