Ab Initio Study of the Dehydrogcnation of Methylenimine  

作　　者：Chen Bin, Zhao Chengda and Fu Qiang (Department of Chemistry, Northeast Normal University, Changchun) 

出　　处：《Chemical Research in Chinese Universities》1990年第2期135-140,共6页高等学校化学研究（英文版）

摘　　要：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 A factors on the RHF/4 -31G singlet 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 =NH group stretch mode, respectively. The vibration coupling between the normal coordinates occurs in either of these two reaction paths.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 A factors on the RHF/4 -31G singlet 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 =NH group stretch mode, respectively. The vibration coupling between the normal coordinates occurs in either of these two reaction paths.

关 键 词：Ab initio IRC Mode-selective Methvlcnimine 

分 类 号：O6[理学—化学]