氧化硫代双烯酮与亚胺环加成反应的理论研究  

THEORETICAL STUDIES ON THE MECHANISM OF THE CYCLOADDITION REACTION BETWEEN THIOKETENE S-OXIDE AND METHYLENIMINE

作　　者：王岩[1] 傅孝愿[1] 方德彩[1] 

机构地区：[1]北京师范大学化学系

出　　处：《北京师范大学学报（自然科学版）》1999年第2期230-233,共4页Journal of Beijing Normal University(Natural Science)

基　　金：国家自然科学基金!29603002

摘　　要：采用从头算RHF／6－31G*方法研究了氧化硫代双烯酮与亚胺1－3偶极环加成反应的机理，并对反应各驻点进行了电子密度拓扑分析研究．结果表明，此反应为一非同步的协同反应，且较易进行．The 1, 3- dipolar cycloaddition reaction of thioketene S-oxide and methylenimine is studied theoretically. The reaction is concerted but nonsynchronous, taking place through five-membered cyclic transition state. The activation barrier is calculated to be 79.50 kJ. mol-1. In addition, bader type electron density topological analysis is used to study the electronic structure of stationary points for this reaction.

关 键 词：氧化 硫代双烯酮 亚胺 环加成 从头算 

分 类 号：O626[理学—有机化学] O621.256.7[理学—化学]