Research in the Chen Lab
Making chemistry cleaner and more effective has never been of more critical importance to humankind. Whether a reaction will work -- and how well it works -- depends on the energy profile of transient structures like transition states, which are difficult to study by experimental means. Fortunately, modern computational chemistry has risen to the task and enabled chemists to obtain atomic-level insights into these fleeting transition state structures. Our lab uses computational chemistry to generate fundamental mechanistic understanding, which in turn guides the design of new chemical reagents with improved efficacy, selectivity, and environmental friendliness.
View Assistant Professor Shuming Chen's faculty bio.
We use quantum mechanical calculations at the density functional theory (DFT) level to determine the mechanism of the ruthenium-catalyzed reaction bewteen dienes and hydrazones. This reaction forms carbon-carbon bonds that are important to drug discovery, with the production of innocuous nitrogen gas as a byproduct. Through assessing the kinetic and thermodynamic favorability of possible reaction pathways, we aim to rationalize the excellent selectivity for one out of six possible product isomers displayed by this reaction. We also computationally examine the effect of different solvents and ligands on the reaction barrier height and selectivity.
Boron-containing heterocycles like boroles are promising building blocks for functional materials in chemical sensing and organic electronics. Due to their unstable nature, boroles readily participate in cycloadditions with unsaturated hydrocarbons like alkynes. Cycloadditions are powerful tools in chemical synthesis because they create several new bonds simultaneously. Cycloadditions between boroles and alkynes are even more notable because they have the potential to produce a range of different molecular structures. Being able to control which reaction products are produced is of high interest to chemists. Using quantum mechanical calculations and molecular dynamics simulations, we will demonstrate how product ratios in these reactions are subject to dynamic control, a relatively new and under-explored type of chemical selectivity.