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Reaction of CH2Cl with O2
Hai-tao Ma, Cong-yun Shi, Wen-sheng Bian, Hong-mei Su, Fan-ao Kong*
The State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
Abstract:
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.
Key words:  FTIR emission spectroscopy, Vibrationally excited product, QCISD
FundProject:
附件
CH2Cl和O2的反应动力学
马海涛, 石从云, 边文生, 苏红梅, 孔繁敖*
中国科学院化学研究所分子反应动力学国家重点实验室,北京100080
摘要:
利用时间分辨傅立叶变换红外发射光谱技术研究了CH2Cl+O2的气相基元反应.在实验中首次观测到了振动激发产物CO (v·4)和CO2(o3,v·7).激发态的CO/CO2 (o3)比率是72.2§7.在QCISD//UB3LYP/6-311++G (d, p)水平上对该化学反应的中间物和产物进行了量子化学计算.其研究结果表明: CH2Cl 自由基首先和O2结合, 生成中间物CH2ClOO, 紧接着发生脱氯反应生成环氧中间物CH2OO,然后再经过一系列的异构化和分解反应,生成最终的产物CO和CO2,和实验观
关键词:  FTIR发射光谱,振动激发产物,QCISD
DOI:10.1088/1674-0068/20/04/383-387
分类号: