A quantum chemical study on the mechanism of the consecutive addition of HCN to propionitrile  

作　　者：HONG, San-Guo WANG, Sheng Department of Chemistry, Jiangxi Normal University, Nanchang, Jiangxi 330027, China 

出　　处：《Chinese Journal of Chemistry》1994年第6期490-494,共5页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of Jiangxi Province.

摘　　要： MINDO/3 MO method has been used to study the mechanism of the consecutive addition of HCN to propionitrile. The results obtained for the first five steps show that the reaction is exothermic, and step 1 is the rate determining step.MINDO/3 MO method has been used to study the mechanism of the consecutive addition of HCN to propionitrile. The results obtained for the first five steps show that the reaction is exothermic, and step 1 is the rate determining step.

关 键 词：MINDO/3 method transition state the intrinsic reaction coordinate(IRC). 

分 类 号：O621[理学—有机化学]