Mechanism and kinetics for the reaction of methyl peroxy radical with O2

Sandhiya Lakshmanan, William L. Hase, Gregory P. Smith

Research output: Contribution to journalArticlepeer-review

Abstract

Quantum chemical calculations and dynamics simulations were performed to study the reaction between methyl peroxy radical (CH3O2) and O2. The reaction proceeds through three different pathways (1) H-atom abstraction, (2) O2 addition and (3) concerted H-atom shift and O2 addition reactions. The concerted H-atom shift and O2 addition pathway is the most favourable reaction both kinetically and thermodynamically. The major product channel formed from these reactions is H2CO + OH + O2. Trajectory calculations also confirm that H2CO + OH + O2 is the main product channel. An estimated rate constant expression for this reaction from master equation calculations is 4.20 × 1013 e-8676/T cm3 mole-1 s-1.

Original languageEnglish
Pages (from-to)23508-23516
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number41
DOIs
StatePublished - Nov 7 2021

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