应用ABEEM-σπ模型探讨Diels-Alder反应的立体选择性

Discussion of the Stereoselectivity of Diels-Alder Reactions by ABEEM-σπ Model

Diels-Alder反应由于其良好的区位和立体选择性而成为合成化学的重要工具及理论研究的重要对象.本文利用ABEEMσ-π模型对一些亲双烯与环戊二烯的Diels-Alder反应的立体选择性进行了理论研究,通过计算双烯和亲双烯原子区域及π键区域的电荷分布和局域软度,应用局域硬软酸碱原理对其立体选择性做出了合理解释.这种方法计算简单,有一定的预见性.

Because of the good regio-and stereoselectivity, Diels-Alder reaction has become the important tool of synthetic chemistry and significant object of theoretical study. In this paper, we studied its stereoselectivity by ABEEM-σπ model. Combined with local HSAB principle, we made reasonable explanation by calculating the charge distribution and local softness of atom and bond regions.