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

我们的研究计划采用核磁共振（NMR）光谱学来研究和了解固体材料的结构和性质。 NMR依赖于与磁共振成像（MRI）相同的原理：在原子的中心存在微小的磁体（“核自旋”），当置于大的外部磁场中时，会对射频脉冲做出反应。 通过观察这种情况下核自旋的行为，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“卤素键合”的探针。 一个目标是建立一个光谱指纹，这是诊断这种键在固态的相互作用。 这将有助于表征缺乏结构信息的新材料。 我们还在开发硼固态NMR光谱，作为小分子中键合和结构的探针，目的是深入了解可能在气体储存或催化中找到环境应用的新型框架材料。 我们计划的最后一个方面着眼于建立钙固态NMR作为生物化学相关系统中结合环境的探针。 我们采用量子化学计算的NMR参数，我们测量，以证实我们的实验结果，并提高我们的整体理解的结构因素影响的NMR观测值。 我们的研究计划的各个方面的特点是：（一）基础研究部分，提供学生培训，并提供新的物理见解，以及（二）更具挑战性的应用为基础的组件，我们预计将对更广泛的科学家社区的影响。

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.