Journal
CANADIAN JOURNAL OF CHEMISTRY
Volume 91, Issue 4, Pages 241-247Publisher
CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/cjc-2012-0294
Keywords
vinyl acetate; OH radicals; reaction mechanism; quantum chemical calculation
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Funding
- China Postdoctoral Science Foundation [2012M511031]
- Shandong Province Natural Science Foundation [2009ZRB01461]
- College Science and Technology Project of Shandong Province [J10LC13]
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The reaction mechanisms of vinyl acetate with OH radicals in the atmosphere have been studied using the density functional theory method. The geometry parameters and frequencies of all of the stationary points are calculated at the MPWB1K level with the 6-31G(d,p) basis sets. The single-point energy calculations are carried out at the MPWB1K/6-311+G(3df,2pd) level. The detailed profiles of the potential energy surfaces for the reactions are constructed. Two OH addition and three H abstraction reaction pathways are considered for the reaction of vinyl acetate with OH radicals. The theoretical study shows that the most energetically favorable isomer is that of OH addition to the terminal carbon positions (C1 atom). The alpha-ester rearrangement, which is characteristic of ester oxidation processes, is confirmed to be thermodynamically and kinetically favorable. The main products of the OH-initiated atmospheric oxidation of vinyl acetate are formaldehyde, formic acetic anhydride, and acetic acid.
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