title: Atmospheric oxidation mechanism and kinetic studies for OH and NO3 radical-initiated reaction of methyl methacrylate.
abstract: 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.
authors.affiliation: Environment Research Institute, Shandong University, Ji'nan 250100, China. sdgaorui@hotmail.com.
authors.forename: Rui
authors.initials: R
authors.lastname: Gao
authors.affiliation: School of Chemistry and Chemical Engineering, Shandong University, Ji'nan 250100, China. georgerui@sohu.com.
authors.forename: Ledong
authors.initials: L
authors.lastname: Zhu
authors.affiliation: Environment Research Institute, Shandong University, Ji'nan 250100, China. zqz@sdu.edu.cn.
authors.forename: Qingzhu
authors.initials: Q
authors.lastname: Zhang
authors.affiliation: Environment Research Institute, Shandong University, Ji'nan 250100, China. wxwang@sdu.edu.cn.
authors.forename: Wenxing
authors.initials: W
authors.lastname: Wang
mesh_terms: D000465:Algorithms; D001272:Atmosphere / Q000737:chemistry; D005609:Free Radicals / Q000737:chemistry*; D017665:Hydroxyl Radical / Q000737:chemistry*; D007700:Kinetics; D020366:Methylmethacrylate / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D009566:Nitrates / Q000737:chemistry*; D010084:Oxidation-Reduction; D013696:Temperature
chemical_list: D005609:Free Radicals; D009566:Nitrates; D020366:Methylmethacrylate; D017665:Hydroxyl Radical