Grant: Research Tools and Instruments - Category 1 (<$150,000)

In recent years the applicability of nuclear magnetic resonance (NMR) spectroscopy has been greatly enhanced by our ability to use computer programs to calculate NMR properties based on quantum mechanics. The computed parameters provide a valuable link between the experimental information obtained from NMR spectroscopy and molecular structure and behavior. Our research uses this experimental/theoretical approach to explore the structural variability in coordination polymers. Coordination polymers are of interest because they hold the potential to be used for gas storage, molecular filtering or catalytic applications. All of these applications require an understanding of the molecular structure and behavior of the solid frameworks. We use solid-state NMR and computational methods to uncover unique information about these materials and how they interact with guest species. To perform these calculations significant amounts of computing power are required, typically small clusters of computers are a minimum requirement, due to the large number of atoms and the extensive theory that must be used to accurately describe the molecular properties.