| Density functional theory study of the reaction paths of reactions of CH_3C(O)O_2 radicals with HO_2 in the gas phase |
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| 引用本文： | ZHOU Yuzhi~ 1,2,ZHANG Shaowen~1 and LI Qianshu~1**(1. State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China, 2. Beijing Institute of Education,Beijing 100044,China). Density functional theory study of the reaction paths of reactions of CH_3C(O)O_2 radicals with HO_2 in the gas phase[J]. 自然科学进展(英文版), 2006, 16(12). DOI: 10.1080/10020070612330137 |
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| 作者姓名： | ZHOU Yuzhi~ 1 2 ZHANG Shaowen~1 and LI Qianshu~1**(1. State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology Beijing 100081 China 2. Beijing Institute of Education Beijing 100044 China) |
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| 作者单位： | 1. State Key Laboratory of Explosion Science and Technology，Beijing Institute of Technology，Beijing 100081，China; 2. Beijing Institute of Education，Beijing 100044，China |
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| 摘 要： | Acetyl peroxyradicals play a major roleinthe at-mospheric degradation of organic compounds .In pol-luted atmospheres ,the reaction between CH3C(O)O2radical and NO2forms the well-known PAN(peroxy-acetyl nitrate , CH3C(O)OONO2) ,an i mportant or-ganic contributor to photochemical smog.Inless pol-luted atmospheres ,the reactions between CH3C(O)O2and HO2radicals become critical as NOxlevels maybe low[1 ,2]. Niki et al . were the first to examine thereactions of CH3C(O)O2with HO2radic…
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Density functional theory study of the reaction paths of reactions of CH3C(O)O2 radicals with HO2 in the gas phase |
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| ZHOU Yuzhi,ZHANG Shaowen,LI Qianshu. Density functional theory study of the reaction paths of reactions of CH3C(O)O2 radicals with HO2 in the gas phase[J]. Progress in Natural Science, 2006, 16(12). DOI: 10.1080/10020070612330137 |
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| Authors: | ZHOU Yuzhi ZHANG Shaowen LI Qianshu |
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| Abstract: | A DFT study on the reactions between CH__3C(O)O__2 and HO__2 radicals has been carried out. It is suggested that both the triplet and singlet potential surfaces involve a complex mechanism with the formation of loosely bound intermediate complexes of reactants and products. The reaction prefers to occur on the triplet surface to produce peracetic acid (CH__3C(O)O__2H) and triplet O__2 molecule. The CH__3C(O)O__2H can further convert into CH__3C(O)O and HO radicals. |
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| Keywords: | acetyl peroxy radicals HO2 radicals reaction mechanism DFT |
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