Theoretical Study of the Isomerization Reaction of 1-3 H Transfer on Formamidine Substituted by Halogen  

作　　者：YESong JIZuo-Ming WANGYan-Xia CHENYi-Shan 

机构地区：[1]DepartmentofChemistry,YunnanUniversity,Kunming65009l,China

出　　处：《Chinese Journal of Structural Chemistry》2005年第4期395-398,共4页结构化学（英文）

基　　金：Supported by the Yunnan Provincial Science and Technology Department (2003A0003M)

摘　　要：The ab initio method has been used to study the 1-3 H transfer reaction on formamidine substituted by halogen. The calculation results show that the substituted halogen has two effects on the 1-3 H transfer reaction: decreasing the activation energy and stabilizing the C=N double bond owing to the conjugative effect of p-π-p of products and transition states.The ab initio method has been used to study the 1-3 H transfer reaction on formamidine substituted by halogen. The calculation results show that the substituted halogen has two effects on the 1-3 H transfer reaction: decreasing the activation energy and stabilizing the C=N double bond owing to the conjugative effect of p-π-p of products and transition states.

关 键 词：ab initio isomerization reaction 1-3 H transfer reaction FORMAMIDINE substituted by halogen the conjugative effect of p-π-p 

分 类 号：R978.1[医药卫生—药品]