Computational Characterization of Inter- and Intramolecular Non-Covalent Interactions

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With the support of the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) Program in the Division of Chemistry, the research group of Professor Greg Tschumper at the University of Mississippi will carry out a computational chemistry study of subtle attractive interactions between molecules, specifically of non-covalent or non-bonding interactions. Although non-covalent interactions are generally much weaker, their collective contributions are central to a host of chemical processes in physics, chemistry and biology, from the structure of DNA to aerosols in the atmosphere and natural gas clathrate hydrates on the ocean floor. The team will use computational chemistry methods based on quantum mechanics (QM) to study both fundamental aspects of non-covalent interactions as well as practical applications for organic semiconducting devices. More broadly, the potential impact of this work includes accelerating the development of novel materials for flexible electronics, clean energy technologies, water purification, water harvesting and more. This research will contribute to the education and training of science students from underrepresented groups at the graduate and undergraduate levels, and will provide research experiences for community college students through a collaboration with Dr. Jeremy Carr of Central Alabama Community College (CACC).This research project in the Tschumper group will examine the use of halogen, chalcogen and pnictogen bonding to produce unique morphologies in nanoscale molecular assemblies for organic semiconducting devices as well as how these non-covalent interactions alter the opto-electronic properties of the components. This research team will also employ high-accuracy QM techniques to probe fundamental aspects of hydrogen bonding in clusters of water and small prototypes that provide important test systems for theoretically and experimentally studying cooperative effects associated with these non-covalent interactions. Emphasis is placed on the evaluation of spectroscopic signatures of these interactions to facilitate direct comparison to experimental measurements, and the ongoing development of the N-body:Many-body integrated QM:QM method facilitates the application of these demanding high-accuracy procedures to larger clusters with modest computational resources.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.