New NMR Crystallography Approaches for Structure Determination of Difficult-to-Characterize Materials

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An important aspect of chemistry and materials science is understanding the relationship between the function of a molecule or a material and its structure at the molecular level. Such knowledge not only satisfies the fundamental curiosity of scientists by understanding how and why things work, but enables the design of molecules and materials that can be used for specific purposes, often to great benefit to the wider society. There are a number of research tools at the disposal of today's chemistry and materials science researchers, however many materials present significant challenges for their structural characterization. The aim of this research program is to develop integrated approaches to structure determination of solid materials in which solid-state nuclear magnetic resonance (NMR) spectroscopy will be combined with the complementary tools of X-ray diffraction (XRD), computational chemistry, and other methods in a synergistic fashion. Such integrated strategies for the structure determination of materials is the philosophy behind an emerging field of research referred to as "NMR crystallography". By developing fully integrated structure determination strategies, a more detailed understanding of a material's structure (and its relationship to its function) will emerge than if a single characterization tool is employed. It is anticipated that the structures of important materials (zeolites, pharmaceuticals, self-assembling supramolecular materials, fuel cell and battery materials, etc) whose structures have thus far eluded characterization will be determined, providing new information for understanding the structure-function relationship of these materials.