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.
引用
收藏
页码：383 / 387
页数：5
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