物理化学学报2000，Vol.16Issue(3)：243-247,5.
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 [2＋ 2] Cycloaddition of Ketenimine with Imine
摘要
Abstract
The three pathways of [2＋ 2] 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
环加成/乙烯亚胺/亚胺/反应机理/分步反应/前线轨道理论Key words
Cycloaddition/Ketenimine/Imine/Mechanism/Stepwise reaction/Frontier orbital theory分类
社会科学引用本文复制引用
吴芃,何绍仁..乙烯亚胺与亚胺[2＋2]环加成反应的理论研究[J].物理化学学报,2000,16(3):243-247,5.基金项目
国家自然科学基金资助项目(29603002) The Project Supported by NSFC(29603002) （29603002）
