Quantum chemical study on the thermal rearrangements of HNCRCR'CO  

作　　者：LI,Yong-Hong HONG,San-GuoDepartment of Chemistry,Jiangxi Normal University,Nanchang,Jiangxi 330017,China 

出　　处：《Chinese Journal of Chemistry》1996年第2期105-108,共4页中国化学（英文版）

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

摘　　要：MINDO/3 molecular orbital theory has been used to study the thermal rearrangements of HNCRCR'CO.The results obtained show that the activation energy of this rearrangement depends on the migrating group R and the group R'.MINDO/3 molecular orbital theory has been used to study the thermal rearrangements of HNCRCR'CO.The results obtained show that the activation energy of this rearrangement depends on the migrating group R and the group R'.

关 键 词：Thermal rearrangement MINDO/3 MO method transition state intrinsic reaction coordinate (IRC) 

分 类 号：O641[理学—物理化学]