Virtual Ligand Strategy in Transition Metal Catalysis Toward Highly Efficient Elucidation of Reaction Mechanisms and Computational Catalyst Design

In the development of transition metal catalysis, the process of ligand screening, where an optimal ligand for a reaction of interest is identified from a large variety of candidate molecules, is of particular importance. Conventionally, this process has relied heavily on the timeconsuming and resource-intensive trial-and-error-based approach. Among several strategies to streamline this process, the approach based on transition state theory (TST) is recognized as a strategy enabling de novo catalyst design. However, TST-based ligand screening remains largely impractical mainly due to the difficulty in specifying key transition states that determine reaction outcomes and the large structural variety of ligands that need to be individually evaluated by massive quantum chemical calculations. This Perspective highlights the virtual ligand strategy, which drastically reduces computational costs for quantum chemical calculations of transition metal complexes, and its development for mechanism elucidation and practical TST-based ligand screening.

Automated summary

In the development of transition metal catalysis, the process of ligand screening is crucial, but traditionally reliant on time-consuming and resource-intensive trial-and-error-based methods. The virtual ligand strategy is highlighted as a way to simplify ligand screening, reducing computational costs and enabling mechanism elucidation and practical TST-based ligand screening.