Ab Initio Kinetics of Initial Thermal Pyrolysis of Isopropyl Propionate: A Revisited Study.

ABSTRACT: This work reports a detailed mechanism of the initial thermal pyrolysis of isopropyl propionate, (C₂H₅C(=O)OCH(CH₃)₂), an important biodiesel additive/surrogate, for a wide range of T = 500-2000 K and P = 7.6-76 000 Torr. The detailed kinetic behaviors of the title reaction on the potential energy surface constructed at the CBS-QB3 level were investigated using the RRKM-based master equation (RRKM-ME) rate model, including hindered internal rotation (HIR) and tunneling corrections. It is revealed that the C₃H₆ elimination occurring via a six-centered retro-ene transition state is dominant at low temperatures, while the homolytic fission of the C-C bonds becomes more competitive at higher temperatures. The tunne

SUBMITTER: Mai TV 

PROVIDER: S-EPMC8756594 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature