标题:Mechanistic and kinetic study of the gas-phase reaction of vinyl acetate with ozone
作者:Maoxia He;Haijie Cao;Yanhui Sun;Dandan Han;Jingtian Hu
作者机构:Environment Research Institute, Shandong University, 27 Shanda South Road, Jinan 250100, PR China;Environment Research Institute
来源:Atmospheric environment
出版年:2012
页码:197-205
关键词:vinyl acetate;reaction mechanisms;kinetic study;quantum chemical method
摘要:The reaction mechanisms of vinyl acetate with O_3 are investigated by performing Density Functional Theory (DFT) calculations as an attempt to investigate the photooxidation reaction of acetate in the atmosphere. The detailed reaction mechanisms are proposed. The potential energy surface profiles (PESs) are constructed. Several products (formaldehyde, heroperoxymethyl formate and formic acetic anhydride) resulting from the gas phase reactions are identified by comparing with the experimental results. The experimentally uncertain dominant product of CH_2OO is confirmed to be heroperoxymethyl formate. The experimentally unknown mechanism for the formation of formic acetic anhydride from CH_3OCHOO is proposed. Rate constants of the reaction over the temperature range of 200-2000 K are obtained by using Rice-Ramsperger-Kassel-Marcus (RRKM) theory based on the above PES calculations. The rate constants are independent on pressure.
资源类型:期刊论文
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