Oxidation Kinetics and Thermodynamics of Resonance-Stabilized Radicals: The Pent-1-en-3-yl + O₂ Reaction.

ABSTRACT: The kinetics and thermochemistry of the pent-1-en-3-yl radical reaction with molecular oxygen (CH₂CHCHCH₂CH₃ + O₂) has been studied by both experimental and computational methods. The bimolecular rate coefficient of the reaction was measured as a function of temperature (198-370 K) and pressure (0.2-4.5 Torr) using laser photolysis-photoionization mass-spectrometry. Quantum chemical calculations were used to explore the potential energy surface of the reaction, after which Rice-Ramsperger-Kassel-Marcus theory/master equation simulations were performed to investigate the reaction. The experimental data were used to adjust key parameters, such as well depths, in the master equation model within methodological uncertainties. The master equation simu

SUBMITTER: Dontgen M 

PROVIDER: S-EPMC7076695 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature