| 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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| 引用本文： | 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]. 自然科学进展(英文版), 2006, 16(12): 1269-1274 |
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| 作者姓名： | ZHOU Yuzhi ZHANG Shaowen LI Qianshu |
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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： | A DFT study on the reactions between CH3C(O)O2 and HO2 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 (CH3C(O)O2H) and triplet O2 molecule. The CH3C(O)O2H can further convert into CH3C(O)O and HO radicals.
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| 关 键 词： | acetyl peroxy radicals HO2 radicals reaction mechanism DFT. |
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): 1269-1274 |
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| Authors: | ZHOU Yuzhi ZHANG Shaowen LI Qianshu |
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| Affiliation: | 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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| Abstract: | A DFT study on the reactions between CH3C(O)O2 and HO2 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 (CH3C(O)O2H) and triplet O2 molecule. The CH3C(O)O2H can further convert into CH3C(O)O and HO radicals. |
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| Keywords: | acetyl peroxy radicals HO2 radicals reaction mechanism DFT. |
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