顺磁性金属-有机骨架的高分辨率固态核磁共振

IF 1.8 3区 化学 Q4 CHEMISTRY, PHYSICAL Solid state nuclear magnetic resonance Pub Date : 2022-08-01 DOI:10.1016/j.ssnmr.2022.101811
C.A. Klug , M.W. Swift , J.B. Miller , J.L. Lyons , A. Albert , M. Laskoski , C.M. Hangarter
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引用次数: 1

摘要

利用1H和13C核磁共振(NMR)对金属有机骨架(MOF) ZIF-67进行了研究。除了通常的轨道化学位移外,我们还在核磁共振光谱中观察到由于顺磁性钴与1H和13C的超精细相互作用而产生的自旋边带流形。轨道和顺磁化学位移都与第一性原理计算的值很好地吻合,从而可以高可信度地将观测到的峰分配到MOF内的特定位置。我们测量的共振位移、线形和自旋晶格弛豫率也与计算值一致。我们发现,由于与ZIF-67晶格中的Co2+节点的偶极子-偶极子耦合,MOF孔隙中的分子可以表现出高分辨率的核磁共振波谱,具有快速的自旋晶格弛化速率,这表明核磁共振波谱是识别和表征电化学和催化应用中可能由MOF宿主的“客人”的有力工具。
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High resolution solid state NMR in paramagnetic metal-organic frameworks

We study the metal-organic framework (MOF) ZIF-67 with 1H and 13C nuclear magnetic resonance (NMR). In addition to the usual orbital chemical shifts, we observe spinning sideband manifolds in the NMR spectrum due to hyperfine interactions of the paramagnetic cobalt with 1H and 13C. Both orbital and paramagnetic chemical shifts are in good agreement with values calculated from first principles, allowing high-confidence assignment of the observed peaks to specific sites within the MOF. Our measured resonance shifts, line shapes, and spin lattice relaxation rates are also consistent with calculated values. We show that molecules in the pores of the MOF can exhibit high-resolution NMR spectra with fast spin lattice relaxation rates due to dipole-dipole couplings to the Co2+ nodes in the ZIF-67 lattice, showcasing NMR spectroscopy as a powerful tool for identification and characterization of “guests” that may be hosted by the MOF in electrochemical and catalytic applications.

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来源期刊
CiteScore
5.30
自引率
9.40%
发文量
42
审稿时长
72 days
期刊介绍: The journal Solid State Nuclear Magnetic Resonance publishes original manuscripts of high scientific quality dealing with all experimental and theoretical aspects of solid state NMR. This includes advances in instrumentation, development of new experimental techniques and methodology, new theoretical insights, new data processing and simulation methods, and original applications of established or novel methods to scientific problems.
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