Mechanistic study of the reaction of methyl peroxy radical (CH3O2) with formaldehyde (CH2O). (1st February 2019)

• Record Type: Journal Article
• Authors: Shi, Gai; Song, Jinou; Su, Boyang; Chen, Mengyuan
• Is Part Of: Molecular physics. Volume 117:Number 3(2019)
• Page Start: 298
• Page End: 302
• Publication Date: 2019-02-01
• Subjects: Methyl peroxy radical -- formaldehyde -- chemical kinetics -- rate coefficient; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2018.1510145
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: A direct dynamic study on the reactions of CH3 O2 + CH2 O was carried out over the temperature range of 300–1500 K. All stationary points were calculated with the M06-2X/6-311++G(d, p) level of theory and identified for local minimum. The energetic parameters were refined at QCISD (T)/cc-pVTZ and CCSD (T)/cc-pVTZ levels of theory. Three channels were explored and a reaction of hydrogen abstraction from CH2 O by CH3 O2 was identified as dominant channel which involves the formation of a prereactive complex in the entrance channel. The rate coefficient of the dominant channel was calculated with TST and TST/Eck and the Eckart tunnelling effect is only important over the lower temperature region. The calculated rate coefficient of the dominant channel has positive temperature dependence and agrees reasonably with the available literature data. GRAPHICAL ABSTRACT: