基于HMO方法、FMO理论和DFT计算理解Diels-Alder反应的立体专一性、区域选择性和立体选择性

李唯加, 柳凯, 王一翔, 张志君, 杨一莹, 张冬菊

Exploring Stereospecificity, Regioselectivity, and Stereoselectivity in Diels-Alder Reactions: Insights from HMO Method, FMO Theory, and DFT Calculations

Weijia Li, Kai Liu, Yixiang Wang, Zhijun Zhang, Yiying Yang, Dongju Zhang

图1 双烯体($ \pi _4^4 $) (a)与亲双烯体($ \pi _2^2 $) (b)的π分子轨道