报告题目：Combined experimental and theoretical studies on light-mediated transition metal catalysis

报 告 人：Claire Empel（RWTH Aachen University）

邀 请 人：黄良斌 教授

报告时间：2024年8月3日（星期六）下午16:30-17:30

报告地点：逸夫工程馆四楼会议室

主办单位：化学与化工学院&广东省功能分子工程重点实验室

报告人简介：

Claire Empel, senior scientist of RWTH Aachen University. And her research areas are organic synthesis, C-H functionalization reactions, photochemistry etc. Claire Empel studied chemistry at the RWTH Aachen University and the University of New South Wales (Sydney), and obtained her M.Sc. in 2020. In 2023, she obtained PhD degree at RWTH Aachen University under the supervision of Prof. Dr. Rene M. Koenigs. Since Jan. 2023, she became senior scientist in the group of Prof. R. M. Koenigs in collaboration with Prof. Debabrata Maiti (IIT Bombay).

报告摘要：

Visible light-mediated C-H functionalization reactions open up new possibilities for the selective functionalization of one C-H bond at ambient conditions. Computational studies on such light-mediated reactions can provide a detailed understanding of reaction mechanisms and allow to guide the experimentalist. Herein, we report on mechanistic studies on the photocatalytic directing-group assisted ortho-alkylation reaction aromatic systems. In a first example, we describe a predictive computational study to enable carbene insertion reactions. We commence with experimental and computational studies towards light-mediated C-H functionalization, where the photochemical excitation of reaction intermediates is required to facilitate the cleavage of the directing group to enable the protodemetalation step. We conclude with the development of a concept to enable the in silico prediction of viable reaction substrates to access a photoinduced palladium-catalyzed 1,2-difunctionalization.