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Quantitative structure parameters from the NMR spectroscopy of quadrupolar nuclei

机译：四极核的NMR光谱定量结构参数

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摘要

Nuclear magnetic resonance (NMR) spectroscopy is one of the most important characterization tools in chemistry, however, 3/4 of the NMR active nuclei are underutilized due to their quadrupolar nature. This short review centers on the development of methods that use solid-state NMR of quadrupolar nuclei for obtaining quantitative structural information. Namely, techniques using dipolar recoupling as well as the resolution afforded by double-rotation are presented for the measurement of spin-spin coupling between quadrupoles, enabling the measurement of internuclear distances and connectivities. Two-dimensional J-resolved-type experiments are then presented for the measurement of dipolar and J coupling, between spin1/ 2 and quadrupolar nuclei as well as in pairs of quadrupolar nuclei. Select examples utilizing these techniques for the extraction of structural information are given. Techniques are then described that enable the fine refinement of crystalline structures using solely the electric field gradient tensor, measured using NMR, as a constraint. These approaches enable the solution of crystal structures, from polycrystalline compounds, that are of comparable quality to those solved using single-crystal diffraction.
机译：核磁共振（NMR）光谱是化学中最重要的表征工具之一，但是，由于其四极性质，3/4的NMR活性核未被充分利用。这篇简短的评论集中在使用四极核的固态NMR获得定量结构信息的方法的开发上。即，提出了使用偶极耦合以及双旋转提供的分辨率的技术来测量四极之间的自旋-自旋耦合，从而能够测量核间距和连通性。然后提出了二维J分辨型实验，用于测量spin1 / 2与四极核之间以及四极核对中的偶极和J耦合。给出了利用这些技术提取结构信息的选择实例。然后描述了仅使用电场梯度张量（使用NMR测量）作为约束条件即可实现晶体结构微细化的技术。这些方法可以解决多晶化合物的晶体结构问题，其质量与使用单晶衍射解决的质量相当。

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