Atmospheric Oxidation Mechanism and Kinetic Studies for OH and NO3 Radical-Initiated Reaction of Methyl Methacrylate

• Main Authors: Rui Gao, Ledong Zhu, Qingzhu Zhang, Wenxing Wang
• Format: Article
• Language: English
• Published: MDPI AG 2014-03-01
• Series: International Journal of Molecular Sciences
• Subjects: atmospheric oxidation; methyl methacrylate; rate constants; reaction mechanism
• Online Access: http://www.mdpi.com/1422-0067/15/3/5032
• ISSN: 1422-0067

The mechanism for OH and NO3 radical-initiated oxidation reactions of methyl methacrylate (MMA) was investigated by using density functional theory (DFT) molecular orbital theory. Geometrical parameters of the reactants, intermediates, transition states, and products were fully optimized at the B3LYP/6-31G(d,p) level. Detailed oxidation pathways were presented and discussed. The rate constants were deduced by the canonical variational transition-state (CVT) theory with the small-curvature tunneling (SCT) correction and the multichannel Rice-Ramspergere-Kassele-Marcus (RRKM) theory, based on the potential energy surface profiles over the general atmospheric temperature range of 180–370 K. The calculated results were in reasonable agreement with experimental measurement.