Ab Initio Study of the Dehydrogcnation of Methylenimine

Abstract

Abstract: The ab initio calculations were performed by the intrinsic reaction coordinated(IRC) method for the reaction paths of the dehydrogenations of methylenimine. We determined the geometries and energies of the transition states and obtained the activation energies, activation entropies and the statistical Afactors on the RHF/4 -31Gsinglet potential energy surface. The mode selective study reveals the intrinsic reaction coordi-nates(URC) of 1,1 and 1,2 dehydrogenations of methylenimine to be related with the H₂C= group symmetrical stretch mode and the =NHgroup stretch mode, respectively. The vibration coupling between the normal coordinates occurs in either of these two reaction paths.

Key words: Ab initio, IRC, Mode-selective, Methvlcnimine

Chen Bin, Zhao Chengda, Fu Qiang . Ab Initio Study of the Dehydrogcnation of Methylenimine[J]. Chemical Research in Chinese Universities, 1990, 6(2): 135-140.

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Ab Initio Study of the Dehydrogcnation of Methylenimine

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