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

化学和材料科学的一个重要方面是在分子水平上理解分子或材料的功能与其结构之间的关系。这些知识不仅满足了科学家的基本好奇心，了解了事物如何以及为什么工作，而且能够设计出可用于特定目的的分子和材料，通常对更广泛的社会有很大的好处。当今的化学和材料科学研究人员可以使用许多研究工具，但许多材料对其结构表征提出了重大挑战。该研究计划的目的是开发固体材料结构测定的综合方法，其中固态核磁共振（NMR）光谱将与X射线衍射（XRD），计算化学和其他方法的互补工具相结合。这种用于确定材料结构的综合策略是被称为“NMR晶体学”的新兴研究领域背后的哲学。通过开发完全集成的结构测定策略，将比采用单一表征工具更详细地了解材料的结构（及其与功能的关系）。可以预见，一些重要的材料（沸石、药物、自组装超分子材料、燃料电池和电池材料等）的结构将被确定，这些材料的结构将为理解这些材料的结构-功能关系提供新的信息。

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.