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首页> 外文期刊>Chemistry: A European journal >Characterization of zn-containing metal-organic frameworks by solid-state ~(67)Zn NMR spectroscopy and computational modeling
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Characterization of zn-containing metal-organic frameworks by solid-state ~(67)Zn NMR spectroscopy and computational modeling

机译：固态〜（67）Zn NMR光谱和计算模型表征含zn的金属有机骨架

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摘要

Metal-organic frameworks(MOFs) are an extremely important class of porous materials with many applications. The metal centers in many important MOFs are zinc cations. However, their Zn environments have not been characterized directly by ~(67)Zn solid-state NMR(SSNMR) spectroscopy. This is because ~(67)Zn(I=5/2) is unreceptive with many unfavorable NMR characteristics, leading to very low sensitivity. In this work, we report, for the first time, a ~(67)Zn natural abundance SSNMR spectroscopic study of several representative zeolitic imidazolate frameworks(ZIFs) and MOFs at an ultrahigh magnetic field of 21.1-T. Our work demonstrates that ~(67)Zn magic-angle spinning(MAS) NMR spectra are highly sensitive to the local Zn environment and can differentiate non-equivalent Zn sites. The ~(67)Zn-NMR parameters can be predicted by theoretical calculations. Through the study of MOF-5 desolvation, we show that with the aid of computational modeling, ~(67)Zn-NMR spectroscopy can provide valuable structural information on the MOF systems with structures that are not well described. Using ZIF-8 as an example, we further demonstrate that ~(67)Zn-NMR spectroscopy is highly sensitive to the guest molecules present inside the cavities. Our work also shows that a combination of ~(67)Zn-NMR data and molecular dynamics simulation can reveal detailed information on the distribution and the dynamics of the guest species. The present work establishes ~(67)Zn-SSNMR spectroscopy as a new tool complementary to X-ray diffraction for solving outstanding structural problems and for determining the structures of many new MOFs yet to come.
机译：金属有机骨架（MOF）是一类非常重要的多孔材料，具有许多应用。许多重要的MOF中的金属中心都是锌阳离子。但是，它们的锌环境尚未直接通过〜（67）Zn固态NMR（SSNMR）光谱进行表征。这是因为〜（67）Zn（I = 5/2）在许多不利的NMR特性方面是不可接受的，从而导致非常低的灵敏度。在这项工作中，我们首次报道了在21.1 -T超高磁场下几种代表性的沸石咪唑盐骨架（ZIFs）和MOF的〜（67）Zn天然丰度SSNMR光谱研究。我们的工作表明〜（67）Zn魔角旋转（MAS）NMR光谱对本地Zn环境高度敏感，并且可以区分非当量的Zn位置。可以通过理论计算预测〜（67）Zn-NMR参数。通过对MOF-5去溶剂化的研究，我们表明，借助计算建模，〜（67）Zn-NMR光谱可提供有关MOF系统的有价值的结构信息，这些结构的结构未得到很好的描述。以ZIF-8为例，我们进一步证明〜（67）Zn-NMR光谱对腔体内存在的客体分子高度敏感。我们的工作还表明，〜（67）Zn-NMR数据与分子动力学模拟的结合可以揭示有关客体物种分布和动力学的详细信息。目前的工作建立〜（67）Zn-SSNMR光谱学作为X射线衍射的补充新工具，用于解决突出的结构问题和确定许多新的MOF的结构。

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