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: 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=548776
• 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.

我们的研究计划采用核磁共振（NMR）光谱来研究和了解固体材料的结构和特性。 NMR依赖于与磁共振成像（MRI）相同的原理：在原子的心脏上，小磁铁（“核自旋”）将其放置在较大的外部磁场中时，对射频脉冲响应。 通过观察核旋转在这种情况下如何行为，我们可以了解有关原子周围的分子和电子结构的大量知识。 我们正在专门研究无机和生物有机固体中独特键合环境中的原子。 例如，我们正在开发氯，溴和碘NMR，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，该指纹在固态中诊断为这种粘结相互作用。 这将有助于表征缺乏结构信息的新材料。 我们还开发了硼固态NMR光谱，作为小分子中键合和结构的探针，其目的是提供对新型框架材料的见解，这些框架材料可能会发现气体存储或催化中的环境应用。 我们程序的最后一个方面旨在建立钙固态NMR作为生物化学相关系统中结合环境的探针。 我们采用了我们测量的NMR参数的量子化学计算，以证实我们的实验发现，并提高对影响NMR可观察物的结构因素的总体理解。 我们的研究计划的所有方面的特征是（i）一个基本的研究组成部分，提供学生培训并提供新的物理见解，以及（ii）一个更具挑战性的基于应用程序的组件，我们预计，这将对更广泛的科学家社区产生影响。