Peng Liu

Computational Organic Chemistry

The Liu group use computational tools to study organic and organometallic reactions. We study how reactions occur, factors controlling rates and selectivity, and provide theoretical insights to help our experimental collaborators to develop improved catalysts and reagents.

Reactivity and Selectivity Rules in Organic and Organometallic Reactions

We are developing computational models to quantitatively describe the origins of reactivity and selectivity in organocatalytic and transition metal-catalyzed reactions. We perform quantum mechanical calculations to explore the reaction mechanism, followed by thorough analysis on various stereoelectronic effects to predict how changes of the catalyst structure, substituents, and solvent affect rate and selectivity. We use quantitative energy decomposition methods to dissect the key interactions in the transition state and provide chemically meaningful interpretation to the computed reactivity and selectivity.

We apply these computational studies to a broad range of organic and organometallic reactions, such as C–H and C–C bond activations, coupling reactions, olefin metathesis, and polymerization reactions.

Catalyst Screening and Prediction

Successful computational predictions of new catalyst for organic and organometallic reactions are still rare. To transform computations from a tool of explaining after-facts to an efficient approach to predict and guide new discoveries, it is eminent to develop rapid screening technology to facilitate the discovery of new catalysts. We are developing a multi-scale computational screening protocol which could efficiently rank the catalysts based on ligand-substrate interaction energies in the transition state.

Applications of Computational Chemistry in Understanding Organic Chemistry

We are collaborating with experimental groups at Pitt and many other institutions to solve problems in organic chemistry using computational methods and programs. Students in our group are actively involved in efficient communication and close collaboration with experimental groups in various areas of chemistry. Our goal is to establish the most effective strategy to use modern computational methods and hardware to help address the grand challenges in synthetic chemistry.