Theoretical Investigation of CH3CF2O2+HOO Reaction |
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Authors: | Xue-li Cheng Gui-xin Li Zuo-mao Wang Yan-yun Zhao Yi-feng Sun |
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Abstract: | The reactions of CH3CF2O2 with HOO are important chemical cyclic processes of photochemical contamination. In this paper, the reaction pathways and reaction mechanism of CH3CF2O2+HOO are investigated extensively with the Gaussian 98 package at the B3LYP/6-311++G** basis sets. The use of vibrational mode analysis and electron population analysis to reveal the reaction mechanism is firstly reported. The study shows that CH3CF2CO2+HOO→IM1→TS1→CH3CF2O2H+O2 channel is the energetically most favorable, CH3CF2CO2H and O2 are the principal products, and the formation of CH3OH and CF2O is also possible. |
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Keywords: | CH3CF2CO2 radical Vibrational mode analysis Population analysis |
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