Perspectives of fast magic‐angle spinning 87 Rb NMR of organic solids at high magnetic fields,Magnetic Resonance in Chemistry

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Perspectives of fast magic‐angle spinning 87 Rb NMR of organic solids at high magnetic fields
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2020-09-15 , DOI: 10.1002/mrc.5097
Gang Wu ₁ , Victor Terskikh _{1,

2} , Alan Wong ₁

Affiliation

We report solid-state 87 Rb NMR spectra from two Rb-ionophore complexes obtained with fast magic-angle spinning (MAS) (up to 60 kHz) at 21.1 T. These Rb-ionophore complexes containing macrocycles such as benzo-15-crown-5 and cryptand [2.2.2] are typical of organic Rb salts that exhibit very large 87 Rb quadrupole coupling constants (close to 20 MHz). We have also obtained static 87 Rb NMR spectra for these two compounds and determined both 87 Rb quadrupole coupling and chemical shift tensors. The experimental 87 Rb NMR tensor parameters are compared with those obtained by quantum chemical computations. Our results demonstrate that the combination of fast MAS (60 kHz or higher) and a high magnetic field (21.1 T or higher) is sufficient to produce high-quality solid-state 87 Rb NMR spectra for organic Rb solids at the natural abundance level. We anticipate that, with additional 87 Rb isotope enrichment (up to 99%), the sensitivity of solid-state 87 Rb NMR will be 400 times higher than 39 K NMR, which makes the former an attractive surrogate probe for studying K+ ion binding in biological systems.

中文翻译：

高磁场下有机固体的快速魔角自旋 87 Rb NMR 的前景

我们报告了在 21.1 T 下通过快速魔角旋转 (MAS)（高达 60 kHz）获得的两种 Rb-离子载体复合物的固态 87 Rb NMR 光谱。这些 Rb-离子载体复合物包含大环，如苯并-15-冠- 5 和 cryptand [2.2.2] 是典型的有机 Rb 盐，它们表现出非常大的 87 Rb 四极耦合常数（接近 20 MHz）。我们还获得了这两种化合物的静态 87 Rb NMR 谱，并确定了 87 Rb 四极耦合和化学位移张量。将实验 87 Rb NMR 张量参数与通过量子化学计算获得的参数进行比较。我们的结果表明，快速 MAS（60 kHz 或更高）和高磁场（21.1 T 或更高）的组合足以为自然丰度水平的有机 Rb 固体产生高质量的固态 87 Rb NMR 光谱。

更新日期：2020-09-15

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