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

固态核磁共振波谱测定材料结构的新方法

• 批准号: 386620-2010
• 负责人: Brouwer, Darren
• 金额: $ 2.55万
• 依托单位: Redeemer University College
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=550520
• 关键词: New; methods; structure; determination; materials

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.

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好奇心，了解事物如何以及为什么工作，而且允许设计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一种综合方法来确定固体材料的结构，其中固态核磁共振光谱将与X射线或中子衍射和量子化学计算的互补工具以协同方式相结合。通过这种综合方法，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）。预计将确定其结构迄今尚未表征的重要材料的结构，为理解这些材料的结构-功能关系提供新的信息。