RUI: Contributions of Heavy-Atom Quantum Tunneling to Reactivity in Organic Chemistry

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The Chemical Structure, Dynamics and Mechanisms-B Program of the Chemistry Division of NSF is supporting the research of Professor Edyta Greer at CUNY Baruch College. Professor Greer’s research focuses on thermally-activated heavy-atom tunneling in organic reactions. Determining the level of contributions of thermally-activated heavy-atom tunneling is critical to understand mechanistic details in these reactions. Mechanistic details can lead to the development of more efficient reactions, which are important in the chemical and pharmaceutical industrials. This research also has relevance to quantum information science and may be useful in helping to understand quantum computing, communication and sensing. The research will be integrated with undergraduate curriculum at CUNY Baruch College. Outreach activities include educational talks at local elementary schools using demonstrations and experiments to convey the importance of STEM to the youngest generations of students. Thermally-activated heavy-atom tunneling is a fundamental process in which tunneling through the barrier can potentially contribute to reaction rates. Its prevalence in organic reactions remains uncertain in part due to challenges with its quantitation. This project seeks a computational approach to assess thermally-activated heavy-atom tunneling. Three classes of reactions are targeted: intramolecular metathesis reactions of carbonyls and olefins; syn-elimination reactions of selenoxides; and electrocyclizations of helicenes. Professor Greer’s research team will identify “sweet spots” in mid and upper energy barrier regions to provide the needed insight to mechanistic organic chemistry.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.