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

International Journal of Molecular Sciences

Rui Gao¹  Ledong Zhu²  Qingzhu Zhang¹ 

[1] Environment Research Institute, Shandong University, Ji’nan 250100, China; E-Mails:;School of Chemistry and Chemical Engineering, Shandong University, Ji’nan 250100, China; E-Mail:

关键词: atmospheric oxidation;    methyl methacrylate;    rate constants;    reaction mechanism;   

DOI  :  10.3390/ijms15035032

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland