Development of Molecular Devices for the Study of Emerging Non-Covalent Interactions

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With the support of the Macromolecular, Supramolecular and Nanochemistry Program in the Division of Chemistry, Professor Ken Shimizu of the University of South Carolina will lead a project to study and quantify weak non-covalent interactions (NCIs) in solution. Using a combination of computational analyses and experiments, this research aims to address fundamental questions about the origins and stability trends of these NCIs. The results will contribute to the development of predictive models for practical applications such as drug design, materials engineering, and catalysis. In addition to research training of graduate students, this project will provide research opportunity to undergraduate students, in particular female students at local undergraduate institutions. The development of online educational resources for organic chemistry students will also be supported.Under this award, Professor Ken Shimizu of the University of South Carolina and his team of graduate and undergraduate students will measure and study weak NCIs, including n to sigma-hole interactions, pnictogen, chalcogen, and halogen bonding interactions, as well as organic solvophobic and dispersion interactions in solution. The approach involves designing N-phenylimide-based molecular balances and molecular rotors to accurately measure the interaction strengths and their effects on thermodynamic equilibria and kinetic processes. The experimental studies will be complemented by computational modeling to identify and assess the magnitude of the underlying components. Molecular recognition in solution lies at the heart of chemistry. These studies are expected to provide fundamental information on weak non-covalent interactions that must be taken into account to accurately design systems to achieve effective molecular recognition across a wide range of applications.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.