Reaction of CH2O with O2

被引：2
|
作者：
Ma, Hai-Tao [1 ]
Shi, Cong-Yun [1 ]
Bian, Wen-Sheng [1 ]
Su, Hong-Mei [1 ]
Kong, Fan-Ao [1 ]
机构：
[1] Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL PHYSICS | 2007年 / 20卷 / 04期
关键词：
FTIR emission spectroscopy; vibrationally excited product; QCISD;
D O I：
10.1088/1674-0068/20/04/383-387
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The elementary reaction of CH2Cl+O-2 in gas phase was investigated by time-resolved FTIR emission spectroscopy. Vibrationally excited products CO (upsilon <= 4), and CO2 (upsilon(3), upsilon <= 7) were observed. The yield ratio Of CO/CO2(upsilon 3) 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 O-2 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 final products of CO and CO2. The calculated result was in consistent with the experimental observation.
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页码：383 / 387
页数：5
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