硝酮与烯烃的1,3-偶极环加成反应区位和立体选择性的量子化学计算研究  

A COMPUTATIONAL STUDY ON REGIO-AND STEREOSELECTIVITY OF AMINO SUGAR SYNTHESIZED BY THE 1,3-DIPOLAR CYCLOADDITION REACTIONS

作　　者：孙丽曼[1] 刘跃[1] 

机构地区：[1]哈尔滨师范大学

出　　处：《哈尔滨师范大学自然科学学报》2004年第6期73-77,共5页Natural Science Journal of Harbin Normal University

摘　　要：硝酮与烯烃反应的产物是有机化学中用来合成氨基糖的重要中间体 .为了得到预期的产物 ,将涉及反应的区位与立体选择性 .本文以原有的实验结果为基础 ,采用了密度泛函方法 (DFT)在B3LYP/6- 31G 水平上对反应进行了理论计算研究 .本文中所选择的反应体系的理论计算结果与实验结果得到了很好的符合 .Cycloaddition outcome of nitrone with alkene is an important intermediate to synthesize amino sugar in organic chemistry. It is necessary to consider regio- and stereoselectivity for achieving expected product. This paper is based on primitive experiment results. The experimental cycloaddition reactions have been investigated through molecular orbital calculations at B3LYP/6-31G* theory level. The judgement of whether theory calculation results being in correspondence with experiment results is our purpose, and further explanation that theory calculation is instructmental in experiment is achieved. Especially giving explanation of regio- and stereoselectivity. Theory computation results are in agreement with experiment results in the paper.

关 键 词：立体选择性 量子化学计算 1 3-偶极环加成反应 B3LYP 密度泛函方法 理论计算 烯烃 产物 中间体 合成氨 

分 类 号：O641[理学—物理化学] O626[理学—化学]