Temperature and Pressure-Dependent Rate Constants for the Reaction of the Propargyl Radical with Molecular Oxygen.

ABSTRACT: Ab initio CCSD(T)/CBS(T,Q,5)//B3LYP/6-311++G(3df,2p) calculations have been conducted to map the C₃H₃O₂ potential energy surface. The temperature- and pressure-dependent reaction rate constants have been calculated using the Rice-Ramsperger-Kassel-Marcus Master Equation model. The calculated results indicate that the prevailing reaction channels lead to CH₃CO + CO and CH₂CO + HCO products. The branching ratios of CH₃CO + CO and CH₂CO + HCO increase both from 18 to 29% with reducing temperatures in the range of 300-2000 K, whereas CCCHO + H₂O (0-10%) and CHCCO + H₂O (0-17%) are significant minor products. The desirable products OH and H₂O have been found for the first time. The indi

SUBMITTER: Pham TV 

PROVIDER: S-EPMC9494672 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature