In this thesis, the basic principle and theory of quantum chemistry were simply introduced. Then, computational method was used to explore the mechanism of the Pd-catalyzed Wacker-type oxidative cyclization which involves an usual 1,4-hydride migration. 在本论文中,简单地介绍了计算化学的基本原理和方法,并使用计算的方法对二价钯催化的Wacker型环氧化反应中不同寻常的1,4&氢迁移机理进行了研究。
In this protocol, various of amines and alkynes are all compatibility to this novel addition/ oxidative cyclization reaction. Up to now, reports about the synthesis of pyrrole derivatives through an oxidative process are rather rare, although there are many strategies for their synthesis. 到目前为止,由炔酸酯和胺类化合物反应,通过一个氧化过程来合成吡咯衍生物的报道不多。