Ab Initio Study on the Isomerization and Dehydrogenation of Methylnitrene

Chemical Research in Chinese Universities ›› 1989, Vol. 5 ›› Issue (4): 325-330.

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Ab Initio Study on the Isomerization and Dehydrogenation of Methylnitrene

Chen Bin, Zhao Chengda, Fu Qiang, Huang Jingan

Deparment of Chemistry, Northeast Normal University, Changchun

Received:1989-07-05 Online:1989-12-24 Published:2011-09-09
Supported by:
This work was supported by the State Natural Science Foundation of China

Abstract

Abstract: The ab initio calculations were performed at the RHF/4-31G level with the reaction pathways of the iso-merization and dehydrogenation of methylnitrene by the intrinsic reaction coordinate method.The results show that the transformation from methylnitrene to methylenimine would be very easy.This accountes for the experimental fact that one couldn't find the methylnitrene, but only obtained the methylenimine in the pyrolysis of methyl azide.The mode-selective study reveals the reaction coordinates (IRC) of isomerization and dehydrogenation of methylnitrene are associated with the molecular deformation mode of 1191 cm^-1 and the methyl group unsymmetrical stretch mode, respectively.The coupling between normal coordinates is favourable to select the reaction channel of isomerization.

Key words: ab initio, IRC analysis, mode-select

Chen Bin, Zhao Chengda, Fu Qiang, Huang Jingan . Ab Initio Study on the Isomerization and Dehydrogenation of Methylnitrene[J]. Chemical Research in Chinese Universities, 1989, 5(4): 325-330.

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Ab Initio Study on the Isomerization and Dehydrogenation of Methylnitrene

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