The Overall Reaction Process of Ozone with Methacrolein and Isoprene in the Condensed Phase

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• 作者：Jian-guo Deng ; Jian-hua Chen ; Chun-mei Geng ; Hong-jie Liu ; Wei Wang ; Zhi-peng Bai ; Yi-Sheng Xu
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：February 23, 2012
• 年：2012
• 卷：116
• 期：7
• 页码：1710-1716
• 全文大小：472K
• 年卷期：v.116,no.7(February 23, 2012)
• ISSN：1520-5215

文摘

The reaction of isoprene and methacrolein with ozone was investigated at different stages in the condensed phase at temperatures from 15 to 265 K by IR spectroscopy. The results revealed the following overall reaction process: the generation of primary ozonide (POZ), then its decomposition, and finally conversion into secondary ozonide (SOZ), which supported the Criegee mechanism. In the POZ and SOZ of isoprene, ozone cyclo-added preferentially to the double-bond that is not substituted by the methyl group. For methacrolein, the mainly detected SOZ is claimed to be MACSII formed by recombination of the intermediate CH₂OO radical with aldehyde carbonyl of methylglyoxal in stead of the ketone carbonyl group. Theoretical calculations were performed at the B3LYP//MP2/6-311++G (2d, 2p) level to analyze the resulting spectrum. The good agreement between the calculated infrared spectra of POZ and SOZ and the experimental spectra supports the above-described findings.