Опубликована: Апрель 25, 2024

Ligand engineering is one of the most important, but labor-intensive processes in development transition metal catalysis. Historically, this process has been streamlined by invention ligand descriptors such as Tolman’s electronic parameter and cone angle. Analyzing reaction outcomes terms these parameters enabled chemists to find important factors for designing optimal ligands. However, typical strategies analyses largely rely on regression approaches, which often requires many experimental data understand non-intuitive trends. Here, we introduce virtual ligand-assisted optimization (VLAO) method, a novel computational approach engineering. In features ligands are identified simple mathematical operations equilibrium structures and/or states interest, derivative values arbitrary objective functions with respect obtained. These then used guiding principle optimize within space. The VLAO method was demonstrated monodentate bidentate phosphine including asymmetric quinoxaline-based addition, successfully found highly selective α-selective hydrogermylation terminal ynamide according suggested design method. results would imply potential utility optimizing wide variety

Язык: Английский