Structural insights into inorganic and bioinorganic materials through solid-state NMR spectroscopy

通过固态核磁共振波谱了解无机和生物无机材料的结构

• 批准号: 312520-2010
• 负责人: Bryce, David
• 金额: $ 4.44万
• 依托单位: University of Ottawa
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2012
• 资助国家: 加拿大
• 起止时间: 2012-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=514918
• 关键词: Structural; insights; into; inorganic; bioinorganic

Our research program employs nuclear magnetic resonance (NMR) spectroscopy to study and understand the structure and properties of solid materials. NMR relies on the same principle as magnetic resonance imaging (MRI): at the hearts of atoms lie tiny magnets ('nuclear spins') which, when placed in a large external magnetic field, respond to radiofrequency pulses. By observing how the nuclear spins behave under this situation, we can learn a great deal about the molecular and electronic structure surrounding the atom. We are specifically looking at atoms in unique bonding environment in inorganic and bioinorganic solids. For example, we are developing chlorine, bromine, and iodine NMR as a probe of so-called 'halogen bonding' in small molecules and supramolecular materials. One goal is to establish a spectral fingerprint which is diagnostic of this bonding interaction in the solid state. This will help characterize new materials for which structural information is lacking. We are also developing boron solid-state NMR spectroscopy as a probe of bonding and structure in small molecules with the goal of providing insights into novel framework materials which may find environmental applications in gas storage or catalysis. A final aspect of our program looks at establishing calcium solid-state NMR as a probe of binding environments in biochemically-relevant systems. We employ quantum chemical calculations of the NMR parameters we measure in order to corroborate our experimental findings, and improve our overall understanding of the structural factors which influence the NMR observables. All aspects of our research program are characterized by (i) a fundamental research component which provides student training and which provides new physical insights, and (ii) a more challenging application-based component which we anticipate will have impact on a broader community of scientists.

我们的研究项目使用核磁共振(核磁共振)光谱来研究和了解固体材料的结构和性能。核磁共振依赖于与磁共振成像(MRI)相同的原理：在原子的中心放置着微小的磁铁(核自旋)，当放置在巨大的外部磁场中时，它会对射频脉冲做出反应。通过观察核自旋在这种情况下的行为，我们可以了解原子周围的分子和电子结构。我们特别关注无机和生物无机固体中处于独特成键环境中的原子。例如，我们正在开发氯、溴和碘的核磁共振，作为小分子和超分子材料中所谓的“卤素键”的探针。一个目标是建立一个光谱指纹，它是固态中这种键相互作用的诊断。这将有助于对缺乏结构信息的新材料进行表征。我们还开发了硼固态核磁共振波谱，作为小分子成键和结构的探针，目的是为新型骨架材料提供见解，这些材料可能会在气体储存或催化方面找到环境应用。我们计划的最后一个方面是建立钙固态核磁共振，作为生物化学相关系统中结合环境的探针。我们使用我们测量的核磁共振参数的量子化学计算来证实我们的实验结果，并提高我们对影响核磁共振观察值的结构因素的整体理解。我们研究计划的所有方面都具有以下特点：(I)提供学生培训并提供新的物理见解的基础研究部分，以及(Ii)更具挑战性的基于应用程序的部分，我们预计这将对更广泛的科学家社区产生影响。