Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering
Abstract
Ligand engineering is one of the most important, but labor-intensive processes in the development of transition metal catalysis. Historically, this process has been guided by ligand descriptors such as Tolman’s electronic parameter and the cone angle. Analyzing reaction outcomes in terms of these parameters has enabled chemists to identify the most important properties for controlling catalytic pathways and thus designing better ligands. However, typical strategies for these analyses rely on regression approaches, which often require extensive experimental studies to identify trends across chemical space and understand outliers. Here, we….
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Article inforamation
Wataru Matsuoka, Taihei Oki, Ren Yamada, Tomohiko Yokoyama, Shinichi Suda, Carla M. Saunders, Bastian Bjerkem Skjelstad, Yu Harabuchi, Natalie Fey, Satoru Iwata, Satoshi Maeda,
Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering, ACS Catalysis, 2024, 14, XXX, 16297–16312
DOI:10.1021/acscatal.4c06003
