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Reaction of CH3 with NO2
Cong-yun Shi ,Feng Dong ,Shuo Sun ,Hao Zhang ,Li Guo ,Ji-kang Feng* ,Fan-ao Kong*
Author NameAffiliation
Cong-yun Shi Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China; 
Feng Dong Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China; 
Shuo Sun Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China 
Hao Zhang Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China 
Li Guo Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China; 
Ji-kang Feng* Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China 
Fan-ao Kong* Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China; 
Abstract:
The elementary reaction of the CH3 radical with NO2 was investigated by time-resolved FTIR spectroscopy and quantum chemical calculations. The CH3 radical was produced by laser photolysis of CH3Br or CH3I at 248 nm. Vibrationally excited products OH, HNO and CO2 were observed by the time-resolved spectroscopy for the first time. The formation of another product NO was also verified. According to these observations, the product channels leading to CH3O+NO, CH2NO+OH and HNO+H2CO were identified. The channel of CH3O+NO was the major one. The reaction mechanisms of the above channels were studied by quantum chemical calculations at CCSD(T)/6-311++G(df,p)//MP2/6-311G(d,p) level. The calculated results fit with the experimental observations well.
Key words:  CH3+NO2, Time-resolved FTIR spectroscopy, Quantum chemical calculation, Reaction product, Reaction mechanism
FundProject:
CH3与NO2的反应
石从云,董峰,孙硕,张浩,郭丽,封继康*,孔繁敖*
摘要:
用时间分辨傅立叶红外光谱法和量子化学计算,研究了CH3自由基与NO2的基元反应.由248 nm激光光解CH3Br或CH3I得到CH3自由基.首次观测到了振动激发的产物OH、HNO和CO2.另一产物NO也被证实.由此确定了反应通道CH3O+NO,CH2NO+OH 和HNO+H2CO.其中CH3O+NO是主要的反应通道.还用CCSD(T)/6-311++G(df,p)//MP2/6-311G(d,p)的方法对上述通道的机理在理论上做了研究.理论计算的结果与实验观察相符.
关键词:  CH3+NO2, 时间分辨傅立叶红外光谱, 量子化学计算, 反应产物,反应机理
DOI:10.1360/cjcp2007.20(1).31.6
分类号: