Dynamics of Organometallic Reaction Mechanisms

With support of the Chemical Structure, Dynamics & Mechanisms B Program of the Chemistry Division, Professor Daniel Ess of the Department of Chemistry and Biochemistry at Brigham Young University is developing new foundational theories about how the motion of atoms within molecules determines the mechanisms and selectivity during complex organometallic reactions. The goal of this research is to combine quantum mechanical methods for energy and forces, classical mechanical equations of motion, and sophisticated treatment of solvent to discover new reaction pathways and mechanisms for organometallic reactions. This research could significantly alter the fundamental understanding, interpretation, and design of organometallic reactions, one of the most important classes of chemical reactions. This project combines computational chemistry, inorganic chemistry, organic chemistry, and computer science, and is a diverse training ground to prepare undergraduate and graduate students for the scientific workforce. This project uses quasiclassical direct density functional theory, molecular dynamics trajectories to discover new fundamental principles of mechanisms and selectivity for organometallic reactions, which are one of the most important reaction classes in chemistry. This work focuses on organometallic reactions with close electronic spin states and possible spin crossover during trajectories. Additionally, this work focuses on developing and applying sophisticated protocols for modeling explicit solvent during organometallic reaction trajectories. Organometallic reactions that are being examined include radical cyclization reactions, bond activation reactions, and metal oxo reactions. 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.