Insights from Nuclear Magnetic Resonance into Bonding Interactions in Solids

核磁共振（NMR）光谱是研究所有形式物质的首要非破坏性分析方法。我们的研究项目集中于核磁共振光谱方法的开发和应用，重点是提供对固体结构和键合的见解。我们还应用计算化学来补充我们的实验结果。******我们的目标是在几个广泛关注的领域做出新颖的创新贡献。需要解决的三个具体方向是：******(i)根据核磁共振参数对非共价相互作用的统一描述。我们将系统地探索广泛的非共价相互作用，目的是提供对键环境和强度之间关系的统一理解，以及观察到的核磁共振参数。例如，最近在理解SN2亲核取代反应的背景下，在四元键中，14族元素（如碳）充当亲电试剂。我们将通过多核固态磁共振波谱法制备和表征亲电试剂和亲核试剂，这些亲电试剂和亲核试剂参与了元素周期表中元素之间形成的非共价键。这项工作将为非共价键提供非常独特的实验见解，非共价键是材料、超分子化学和生物分子的结构、键和反应性的关键。******(ii)通过核磁共振光谱对金属-金属键的新见解。我们将开发和应用多核和多维核磁共振方法来直接探测固体中的金属-金属键相互作用。长期以来，这一直是一项艰巨的挑战，因为许多感兴趣的金属同位素具有很强的四极性性质。这项工作将为金属-金属键合的本质提供新的见解，并将解决金属-有机框架（mof）中的金属-金属相互作用，对催化和石化工业具有重要意义。这项工作具有很强的潜力，可以产生一种敏感而独特的mof对称性和吸附探针，具有跨学科的不同应用。******(iii)最后一个新的研究方向是开发和应用对氢流系统来超极化固体中的低接受度核。这项高风险的工作有望将我们对键相互作用的研究提升到一个新的水平，使它们适用于“真实”样品的低成本研究，例如在表面或异相催化剂中发现的样品

Nuclear magnetic resonance (NMR) spectroscopy is the premier non-destructive analytical method for studying all forms of matter. Our research program is focussed on the development and application of NMR spectroscopic methods with an emphasis on providing insights into structure and bonding in solids. We also apply computational chemistry to complement our experimental results.******We aim to make novel innovative contributions to several areas of broad interest. Three specific directions to be addressed are:******(i) A unified description of non-covalent interactions in terms of NMR parameters. We will systematically explore a broad range of non-covalent interactions with the goal of providing a unified understanding of the relationship between the bonding environment and strength, and the observed NMR parameters. For example, the tetrel bond, in which group 14 elements such as carbon act as electrophiles, has recently been highlighted in the context of understanding the SN2 nucleophilic substitution reaction. We will prepare and characterize via multinuclear solid-state magnetic resonance spectroscopy the electrophiles and nucleophiles involved in non-covalent bonds formed between elements from across the periodic table. This work will provide highly unique experimental insights into non-covalent bonds which are key to structure, bonding, and reactivity in materials, supramolecular chemistry, and biomolecules.******(ii) New insights into metal-metal bonding via NMR spectroscopy. We will develop and apply multinuclear and multidimensional NMR methods to directly probe metal-metal bonding interactions in solids. This has long represented a daunting challenge because of the strong quadrupolar nature of many metal isotopes of interest. This work will provide novel insight into the nature of metal-metal bonding and will also address metal-metal interactions in metal-organic frameworks (MOFs) of importance to catalysis and the petrochemical industry. This work has strong potential to lead to a sensitive and unique probe of symmetry and adsorption in MOFs, with diverse applications across disciplines.******(iii) A final novel research direction consists of the development and application of a parahydrogen flow system to hyperpolarize low-receptivity nuclei in solids. This high-risk work promises to take our studies of bonding interactions to the next level, rendering them applicable to the low-cost study of `real' samples such as those found on surfaces or in heterogeneous catalysts.**