Mechanistic and Kinetic Approach on the Propargyl Radical (C₃H₃) with the Criegee Intermediate (CH₂OO).

ABSTRACT: The detailed reaction mechanism and kinetics of the C₃H₃ + CH₂OO system have been thoroughly investigated. The CBS-QB3 method in conjunction with the ME/vRRKM theory has been applied to figure out the potential energy surface and rate constants for the C₃H₃ + CH₂OO system. The C₃H₃ + CH₂OO reaction leading to the CH₂-[cyc-CCHCHOO] + H product dominates compared to the others. Rate constants of the reaction are dependent on temperatures (300-2000 K) and pressures (1-76,000 Torr), for which the rate constant of the channel C₃H₃ + CH₂OO → CH₂-[cyc-CCHCHOO] + H decreases at low pressures (1-76 Torr), but it increases with rising temperature i

SUBMITTER: Pham TV 

PROVIDER: S-EPMC10193399 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature