Computational Design of Organic Photocatalysis

Presented on October 3, 2018 from 3:00 p.m.-4:00 p.m. in the Molecular Science and Engineering Building (MoSE), Room G011, Georgia Tech.Charles Musgrave is Professor and Chair of the Department of Chemical and Biological Engineering at the University of Colorado at Boulder. He is also a fellow of the Renewable and Sustainable Energy Institute and Materials Science Program and holds a joint appointment at the National Renewable Energy Laboratory. His research focuses on using quantum mechanical simulations to predict the properties of materials and molecules and the mechanisms of chemical processes to accelerate the discovery of newmaterials, molecules and chemical processes. The Musgrave group is currently working on developing robust and rapid methods for high throughput computational screening of materials. His group was the first to develop detailed mechanisms for various atomic layer deposition processes and chemistries for the organic functionalization of semiconductor surfaces. His group has also published extensively on catalysis, photocatalysis, and solar thermal water splitting. Charles earned his BS in Materials Science and Engineering at the University of California at Berkeley and his M.S. and Ph.D. in Materials Science at Caltech with Prof. William A. Goddard. He performed his postdoctoral work with Prof. Klavs Jensen at MIT. He was a professor in the Department of Chemical Engineering at Stanford University from 1996 to 2008, and a visiting professor in the Department of Chemistry and Biochemistry at Harvard University in 2004-2005. Prof. Musgrave won the First Feynman Prize in Nanotechnology in 1992, was a Powell Fellow at Stanford University, and was awarded the American Institute of Chemical Engineers Norcal Division Outstanding Teacher award in 2003. In 2003 he was selected for the NSF US-Japan Nanoscience and Technology Young Scientist Exchange Program.Runtime: 62:18 minutesInorganic catalysts have been workhorses in many important industrial processes while many biological systems, such as photosynthesis, rely on organic catalysts. In this talk I will discuss the use of computational chemistry to examine organic catalysts and photocatalysts for visible light activated atom transfer radical polymerization (ATRP) and CO₂ reduction into fuels. In both cases, dearomatization of the catalysts leads to powerful reducing agents capable of challenging reductions either by electron transfers or hydride transfers. Using various substituents the thermodynamic and kinetic properties of these catalysts can be optimized for various reductions to make them fast, yet energy efficient. Our ATRP photocatalyst designs were synthesized and characterized for their efficacy, which confirmed that the best designs effectively photocatalyze polymerizations by ATRP using visible light and result in polymers and block copolymers with no metal contamination and properties that rival the best materials catalyzed with optimized, but expensive metal catalysts