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Hai-tao Ma, Cong-yun Shi, Wen-sheng Bian, Hong-mei Su, Fan-ao Kong. Reaction of CH2Cl with O2[J]. Chinese Journal of Chemical Physics , 2007, 20(4): 383-387. DOI: 10.1088/1674-0068/20/04/383-387
Citation: Hai-tao Ma, Cong-yun Shi, Wen-sheng Bian, Hong-mei Su, Fan-ao Kong. Reaction of CH2Cl with O2[J]. Chinese Journal of Chemical Physics , 2007, 20(4): 383-387. DOI: 10.1088/1674-0068/20/04/383-387
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Reaction of CH2Cl with O2

  • The State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China

Funds: This work was supported by the National Natural Sci-ence Foundation of China and the National Key BasicResearch Special Funds projects.
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  • Received Date: May 25, 2007
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  • The elementary reaction of CH2Cl+O2 in gas phase was investigated by time-resolved FTIR emission spectroscopy. Vibrationally excited products CO (v·4), and CO2 (o3, v·7) were observed. The yield ratio of CO/CO2(o3) was 72.2§7. The reaction pathways were studied theoretically at QCISD//UB3LYP/6-311++G(d,p) level. In the beginning of the reaction, CH2Cl radical associated with O2 to form CH2ClOO, followed by removal of the Cl atom to yield another intermediate dioxirane CH2OO. Subsequently, a series of isomerization and decomposition of the CH2OO took place, yielding the ˉnal products of CO and CO2. The calculated result was in consistent with the experimental observation.
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