Department of Chemistry, Texas A&M University , PO Box 30012, College Station, Texas 77842, United States.
Org Lett. 2012 May 18;14(10):2528-31. doi: 10.1021/ol300817a. Epub 2012 Apr 27.
A nucleophilic substitution on a dichlorovinyl ketone was studied experimentally and computationally. A mixture of products is observed experimentally, but a conventional computational analysis does not account for the formation of the minor stereoisomer. Instead, the product mixture is predicted accurately from a dynamic trajectory study on a bifurcating energy surface. The dynamic origin of the stereoselectivity of the reaction is discussed.
对二氯代乙烯酮的亲核取代进行了实验和计算研究。实验中观察到了产物的混合物，但传统的计算分析并没有考虑到次要立体异构体的形成。相反，从分叉能面上的动态轨迹研究准确地预测了产物混合物。讨论了反应立体选择性的动力学起源。
