Abstract:

Some of the greatest scientific breakthroughs have been accidentally discovered. David MacMillan, who received 1⁄2 of The Nobel Prize in Chemistry 2021 for the development of asymmetric organocatalysis pioneered “accelerated serendipity”. A high-throughput, automated workflow that allows to perform a large number of random chemical reactions in a single day. In our research, we strive for a fundamental understanding of reaction mechanisms towards developing more efficient chemical reactions. It’s, however, extremely difficult to characterize the reaction intermediates and transition states experimentally since they’re highly unstable and short-lived. In our research, we use Texas Advanced Computing Center supercomputers, which are the fastest at any US university and among the most powerful in the world, to study the reaction mechanism of palladium-catalyzed organometallic reactions.

We elucidated the mechanism of a reaction that many thought was a “Nazarov” reaction since the reactants and the products of the reaction are the same as a classical “Nazarov” reaction. We also perform reactions in silico without palladium that is impossible to perform in the laboratory. Our mechanistic understanding on the selectivity and reactivity of palladium- catalyzed organometallic reactions will be used to guide the design of the next set of experiments. As more powerful computers become more readily available, there is more emphasis on learning how these chemical reactions work and how to make them work more effectively using computational methods in addition to the experimental methods. Studying the reaction mechanisms has been very challenging, but it gives our students the opportunity to be critical thinkers and not just doers.

Short Biography of the Speaker:

Dr. Tülay Aygan Ateşin is an associate professor at the Department of Chemistry at the University of Texas Rio Grande Valley. She received her B. Sc. from Bilkent University in 2001. Her undergraduate research advisor was Professor Dr. Serdar Özçelik. She received her PhD in 2007 from the University of Rochester under the supervision of Professor Dr. William D. Jones working on the mechanisms of strong bond activation reactions. She received a 2008 Young Investigator Award from the ACS Division of Inorganic Chemistry. She was a postdoctoral research associate at the University of Wisconsin-Madison from 2007 to 2009 and at Northwestern University from 2009 to 2011. She moved to Texas in 2013 after being a lecturer at the University of Wisconsin-Whitewater from 2011 to 2013. She received tenure and was promoted to associate professor in Fall 2019. In Summer 2016, she was a visiting faculty at the lowa State University and Department of Energy laboratories in Ames. She chaired the American Chemical Society (ACS) South Texas Local Section in 2018. She is the lead editor of Nanostructured Materials for Next-Generation Energy Storage and Conversion Photovoltaic and Solar Energy published in 2019 by Springer Nature. Her research has been published in Angewandte Chemie International Edition, ACS Catalysis, Journal of Organic Chemistry, Organometallics, etc.