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1611862 
Journal Article 
Quantum Chemical Study on the Isomers and Isomerization Reaction Mechanism of CH3NO 
Yang Lijuan; Li Xiaoyan; Zeng Yanli; Zheng Shijun; Meng Lingpeng; Zhao Yi 
2011 
Yes 
Huaxue Xuebao / Acta Chemica Sinica
ISSN: 0567-7351 
69 
5 
577-584 
WOS:000288829400012 
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. 
CH3NO; isomerization; transition state; reaction mechanism