Researchers at Hokkaido University have developed a new method called Virtual Ligand-Assisted Optimization (VLAO) to streamline the design and optimization of ligands -- important molecules used in chemical reactions, especially catalysis. The study, published in ACS Catalysis, details how VLAO overcomes the limitations of traditional ligand engineering approaches.
Ligands bind to central metal atoms during chemical reactions, and their properties, like size, shape and charge, can greatly affect reaction speed and product selectivity. Traditionally, optimizing ligands has been a tedious, trial-and-error process. Scientists design ligands based on measurements like electron arrangement and physical shape, but this fails to capture complex relationships between ligand properties and reaction performance.
VLAO addresses these issues by using computer simulations to analyze ligand properties, instead of relying solely on physical experiments. Researchers can create virtual models of ligands and quickly assess their performance in a simulated environment. This allows them to rapidly identify which ligand properties are most beneficial for a target reaction.
“VLAO enables us to see how well ligands help produce specific products while keeping those products pure,” explains Professor Satoshi Maeda of the Institute for Chemical Reaction Design and Discovery (WPI-ICReDD) at Hokkaido University, who led the study. “By adjusting the structure of the ligands, we were able to make big improvements in their performance, even for some that didn’t initially work very well.”
The VLAO method has already shown promising results. The team optimized various phosphine ligands and found highly effective designs, outperforming traditional methods.
