Electron spin in chemistry: Spin-forbidden reactions, Intersystem crossings, and Molecular magnets

Understanding the role of electron spin in chemistry is critical for the development of new molecules for various applications,       including transition-metal catalysis, photodynamic therapy, and quantum information science. I will begin with a brief history of electron spin and a common misconception about how and why it was introduced in quantum mechanics. Our work on predicting the rates of thermally activated spin-forbidden reactions and photochemical intersystem crossings using nonadiabatic molecular dynamics and statistical theory will be described. Applications will range from small molecules in the gas phase to the active sites of iron-sulfur proteins and silicon surface chemistry. I will then turn to spin-vibrational coupling in molecular magnets and show how identifying molecular vibrations strongly coupled to electron spin can guide the design of molecular magnets with slow     magnetic relaxation and high blocking temperatures. An endohedral dysprosium azafullerene with unexpectedly high blocking  temperature will provide a case study of how such microscopic insights can be translated into molecular design principles.

About the Speaker

Dr. Sergey Varganov is a professor of theoretical and computational chemistry and chemical physics at the University of Nevada, Reno. He obtained his Ph.D. with Prof. Mark Gordon at Iowa State University in 2005 and was a postdoctoral researcher with Prof. Peter Gill at the Australian National University (2006-08) and Prof. Todd Martinez at Stanford University (2009-11). His research  interests include the development of nonadiabatic kinetics and molecular dynamics to study spin-dependent processes in         photochemistry, astrochemistry, and molecular magnets.