Dynamical Organometallic Mechanisms

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In this project, funded by the Chemical Structure, Dynamics, and Mechanisms B Program of the Chemistry Division, Professor Daniel Ess of the Department of Chemistry and Biochemistry at Brigham Young University is developing new experimentally testable theories about how the dynamic motion of atoms during the course of chemical reactions impacts how the reactions occur (reaction mechanisms). The goal of this research is to use the combination of a quantum mechanical treatment of the energy and forces with classical mechanical equations of motion to discover new reaction pathways and mechanisms for organometallic reactions. Quantum mechanics deals with the mathematical description of the motion and interaction of subatomic particles, incorporating the concepts of quantization of energy, wave-particle duality, and the uncertainty of how fast a tiny particle moves and how well we know its position. Classical mechanical describes the motion of macroscopic objects, from projectiles to parts of machinery, and astronomical objects, such as spacecraft, planets, stars and galaxies. This project combines the use of equations of physics, at both the atomic and macroscopic scales. The research project is a fruitful training ground to prepare undergraduate and graduate students for the scientific workforce. Undergraduate students will learn computational techniques that will be valuable in their future experimental careers. In addition to mentoring physical science students, this work provide cross disciplinary training in computer science.This work uses quasiclassical direct molecular dynamics trajectories to discover new dynamical organometallic reaction mechanisms, and examine major concepts that provide understanding and prediction of dynamical mechanisms. Many organometallic reactions involve highly reactive or weakly coordinated intermediates and their calculated energy landscapes provide an incomplete mechanistic picture. Quasiclassical direct molecular dynamics trajectories reveal new dynamical mechanisms. In this project, the focus is on direct dynamics studies of experimentally important alkane, arene, and alkene oxidative additions and reductive elimination reactions, which represent one of the largest and most important classes of organometallic 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.