Atmospheric Oxidation Mechanism and Kinetic Studies for OH and NO(3) Radical-Initiated Reaction of Methyl Methacrylate

The mechanism for OH and NO(3) 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 B3...

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Detalles Bibliográficos
Autores principales: Gao, Rui, Zhu, Ledong, Zhang, Qingzhu, Wang, Wenxing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2014
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3975438/
https://www.ncbi.nlm.nih.gov/pubmed/24658444
http://dx.doi.org/10.3390/ijms15035032
Descripción
Sumario:The mechanism for OH and NO(3) 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.

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