New methods for structure determination of materials by solid-state nuclear magnetic resonance spectroscopy

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。这种知识不仅通过了解事物是如何工作以及为什么工作来满足科学家的好奇心，而且允许设计出可用于特定目的的分子和材料，往往对更广泛的社会有很大好处。今天的化学和材料科学研究人员可以使用许多研究工具，然而许多材料对其结构表征提出了重大挑战。这项研究计划的目的是开发一种综合的方法来确定固体材料的结构，其中固体核磁共振光谱将以协同的方式与X射线或中子衍射和量子化学计算的补充工具相结合。与使用单一的表征工具相比，使用这种综合方法，可以更详细地了解材料的结构(及其与其功能的关系)。预计到目前为止尚未确定其结构的重要材料的结构将被确定，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 curiosity of scientists by understanding how and why things work, but allows for 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 an integrated approach to structure determination of solid materials in which solid-state nuclear magnetic resonance spectroscopy will be combined with the complementary tools of X-ray or neutron diffraction and quantum chemical calculations in a synergistic fashion. With such an integrated approach, 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 whose structures have thus far eluded characterization will be determined, providing new information for understanding the structure-function relationship of these materials.