α-氨基乙氰的形成及异构反应机理的量化研究

A Quantum Chemistry Study on the Reactions of the Formation and the Isomerization of α-Aminonitrile

本文用MINDO/3方法详细地研究了α-氨基乙氰的形成及异构化反应的机理,给出了反应所经历过渡态的几何构型,反应的活化势垒和内禀反应坐标途径.

The reaction mechanisms of the formation and the isomerization of α-aminonitrile are studied by MINDO/3 MO method. This paper gives the geometric parameters of transition states(TS1 and TS2), the activation barrier and the Intrinsic Reaction Coordinate (IRC)pathway of the reactions.