Single-Crystal NMR Probe for Studies of Weak Interactions and Novel Materials

核磁共振（NMR）光谱学使我们能够在原子水平上表征分子的结构和动力学。这个提议描述了我们需要一个核磁共振探针来研究单晶。通过研究单晶而不是粉末或液体，我们可以正确地将取向相关的核磁共振性质与晶体中分子的三维结构联系起来。也获得了对电子结构的深入了解。我们将利用该探针建立核磁共振波谱作为“卤素键”的探针，这种现象在简单化合物、高级超分子材料、生物系统中都很重要，并且在晶体工程中发挥着越来越重要的作用。该探针还将用于研究新型金属簇化合物和无机材料。单晶核磁共振光谱的记录和分析需要对二级核磁共振张量在空间和相对于旋转中的变换方式有非常高的理解。分析光谱对学生来说是一个挑战，但一旦完成，他们就能更好地掌握使用核磁共振张量的各个方面。

Nuclear magnetic resonance (NMR) spectroscopy allows us to characterize the structure and dynamics of molecules at the atomic level. This proposal describes our need for a NMR probe to study single crystals. By studying single crystals instead of powders or liquids, we can properly relate orientation-dependent NMR properties to the three-dimensional structure of the molecules in the crystal. Insight into the electronic structure is also obtained. We will use the probe to establish NMR spectroscopy as a probe of 'halogen bonding', a phenomenon which is important in simple chemical compounds, advanced supramolecular materials, biological systems, and which is playing an increasingly important role in crystal engineering. The probe will also be used to study novel metal cluster compounds and inorganic materials. The recording and analysis of single-crystal NMR spectra requires a very high-level understanding of the way in which second-rank NMR tensors transform in space and with respect to rotation. Analyzing the spectra is a challenge for students, but once complete, they have a much better grasp on all aspects working with NMR tensors.