Dynamic effects controlling mechanisms and selectivity in transition metal-OXO reactions

The National Science Foundation Division of Chemistry awarded Brigham Young University $475,422 on August 15, 2026, under the Mathematical and Physical Sciences program (CFDA 47.049) to develop fundamental theories about how atomic momentum controls pathways and product selectivity in transition metal-oxo chemical reactions.

Professor Daniel Ess of the Department of Chemistry and Biochemistry is using quasi-classical ab initio molecular dynamics trajectories combined with quantum mechanical and classical mechanical methods to understand mechanisms and selectivity in metal-oxo reactions with hydrocarbons. The research focuses on heme and non-heme metal-oxo systems and employs modeling techniques that account for explicit solvent effects, electronic spin state hopping, and light and heavy atom tunneling. Metal-oxo reaction classes under examination include oxygen rebound/oxygenation, desaturation, and epoxidation reactions.

The work integrates computational chemistry, inorganic chemistry, organic chemistry, and computer science, serving as a training ground for workforce preparation. Understanding metal-oxo reaction mechanisms is vital to the foundational interpretation and design of these reactions, which are central to organic, inorganic, and biological chemistry and important for advanced manufacturing of fine chemicals.

Performance occurs in Provo, Utah, with a period of performance extending from the award date through July 31, 2029. No sub-awards are planned.

Abstract

In this project, professor daniel ESS of the department of chemistry and biochemistry at brigham young university is developing new fundamental theories about how atomic momentum controls pathways and product selectivity of metal-OXO chemical reactions, which is one of the most important classes of reactions in organic, inorganic, and biological chemistry. The research combines quantum mechanical methods with classical mechanical equations of motion as well as sophisticated treatment of solvent and electron configurations. This research is vital to the foundational understanding, interpretation, and design of metal-OXO reactions, which are important for the advanced manufacturing of fine chemicals. This project combines computational chemistry, inorganic chemistry, organic chemistry, and computer science to be a training ground to prepare students for the scientific workforce. This project uses quasi-classical AB initio molecular dynamics trajectories to discover new foundational concepts about how atomic momentum effects control mechanisms and selectivity in metal-OXO reactions with hydrocarbons, which is one of the most important reaction classes in organic, inorganic, and biological chemistry. This work focuses on heme and non-heme metal-OXO systems and modeling techniques that accurately account for explicit solvent effects, electronic spin state hopping, and light and heavy atom tunneling. Metal-OXO reactions that are being examined include oxygen rebound/oxygenation, desaturation, and epoxidation. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the foundation's intellectual merit and broader impacts review criteria.- subawards are not planned for this award.