乙烯亚胺与亚胺[2+2]环加成反应的理论研究  

Theoretical Study on the Mechanism of Cycloaddition of Ketenimine with Imine

作　　者：吴芃[1] 何绍仁[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《物理化学学报》2000年第3期243-247,共5页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金!资助项目(29603002)

摘　　要：在HF/6 31GA 和HP2/6 31G 水平上对乙烯亚胺和亚胺两模型分子的[2 +2]环加成反应的三种环加成方式进行了理论探讨.计算发现,环加成方式(1)和环加成方式(2)反应途径的位垒较低 ,反应较易进行 ;而环加成方式(3)位垒较高 ,反应较难发生.我们用前线轨道理论对其机理进行了初步探讨.The three pathways of cycloaddition of ketenimine with imine have been studied at HF/6-31G and MP2/6-31G levels of theory.The results indicate that the energy barriers of pathway (1) and pathway (2) are low.So the two reactions can proceed easily.While the energy barrier of pathway (3) is high, it is difficult to proceed.We explain the mechanisms of the first two pathways by the Frontier Orbital Theory at HF/6-31G level.

关 键 词：乙烯亚胺 亚胺 环加成反应 前线轨道理论 

分 类 号：O641[理学—物理化学]