Mechanism and kinetics for the reaction of methyl peroxy radical with O2. Issue 41 (23rd September 2021)

• Record Type: Journal Article
• Authors: Lakshmanan, Sandhiya; Hase, William L.; Smith, Gregory P.
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 41(2021)
• Page Start: 23508
• Page End: 23516
• Publication Date: 2021-09-23
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp02427b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Quantum chemical calculations and dynamics simulations were performed to study the reaction between methyl peroxy radical (CH3 O2 ) and O2 . Abstract : Quantum chemical calculations and dynamics simulations were performed to study the reaction between methyl peroxy radical (CH3 O2 ) 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 H2 CO + OH + O2 . Trajectory calculations also confirm that H2 CO + OH + O2 is the main product channel. An estimated rate constant expression for this reaction from master equation calculations is 4.20 × 10 13 e −8676/T cm 3 mole −1 s −1 .