Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (05): 577-584. Previous Articles     Next Articles

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  1. (1华北电力大学环境科学与工程学院 保定 071003)
    (2河北师范大学化学与材料科学学院 石家庄 050016)
    (3华北电力大学科技学院 保定 071003)
  • 投稿日期:2010-05-13 修回日期:2010-10-10 发布日期:2010-11-01
  • 通讯作者: 赵毅,
  • 基金资助:


Quantum Chemical Study on the Isomers and Isomerization Reaction Mechanism of CH3NO

Yang Lijuan1,3 Li Xiaoyan2 Zeng Yanli2 Zheng Shijun2, Meng Lingpeng*,2 Zhao Yi1   

  1. (1 College of Environmental Science and Engineering, North China Electric Power University, Baoding 071003)
    (2 College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016)
    (3 College of Science and Technology, North China Electric Power University, Baoding 071003)
  • Received:2010-05-13 Revised:2010-10-10 Published:2010-11-01

The structures of CH3NO isomers and their isomerization have been investigated at CCSD(T)/ 6-311++G(d,p)//B3LYP/6-311++G(d,p) level. 23 isomers including CH3NO were found and they were linked by 24 transition states. The characterizations of the transition states are confirmed by vibration analysis. The intrinsic reaction coordinates (IRC) have been traced according to Fukui s theory and the connecting relationship of the transition states with the reactants and products was confirmed. The calculated results show that the isomers with N—C—O structure are the most stable, while those with C—O—N and C—N—O structures are not stable because of their high energies. The isomers transform to each other by the rotation of the chemical bond, the transfer of H atom, the reorganization of C, N and O skeleton and the mixed type reaction mechanism of above-mentioned.

Key words: CH3NO, isomerization, transition state, reaction mechanism

CLC Number: