Dr. Claire Empel，RWTH Aachen University, Institute of Organic Chemistry，Germany. Education - since Jan. 2023, Senior Scientist in the group of Prof. R. M. Koenigs in collaboration with Prof. Debabrata Maiti (IIT Bombay); Independent researcher; Teacher at a Secondary school in Baesweiler in Chemisty and Biology; Mar. 2020 – Jan. 2023, PhD student in the group of Prof. R. M. Koenigs, “Experimental and Theoretical Studies on the Development of new Methods for C-C and C-X Bond Forming Reactions” (grade summa cum laude); Jun. – Aug. 2022 and Nov. 2022, Exchange student in the group of Prof. T. V. Nguyen at the UNSW Sydney; Oct. 2012 – Mar. 2020, Chemistry studies, RWTH Aachen University Specialization in Synthesis and Catalysis (grade 1.3); Sep. 2019 – Mar. 2020, M.Sc. thesis, UNSW Sydney / RWTH Aachen University “Diazoalkanes for Efficient Carbene Transfer Reaction” under the supervision of Prof. R. M. Koenigs and Dr. T. V. Nguyen (grade 1.0). Scholarships and Awards - Oct. 2020 – Sep. 2022, Kékulé Fellowship of the German Chemical Industry Funds; May – Oct. 2020, RWTH PhD scholarship; 2023, Borchers Badge - awarded to RWTH Aachen doctoral candidates, who pass their doctoral examinations “With Distinction”; 2022, Springorium Commemorative Coin - award for the best students at RWTH Aachen University.
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.
