Natural Abundance Oxygen-17 Solid-State NMR of Metal Organic Frameworks Enhanced by Dynamic Nuclear Polarization

16 June 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The 17O resonances of Zirconium-oxo clusters that can be found in porous Zr carboxylate metal-organic frameworks (MOFs) have been investigated by magic-angle spinning (MAS) NMR spectroscopy enhanced by dynamic nuclear polarization (DNP). High-resolution 17O spectra at 0.037 % natural abundance could be obtained in 48 hours, thanks to DNP enhancement of the 1H polarization by factors e(1H) = Swith/Swithout = 28, followed by 117O cross-polarization, allowing a saving in experimental time by a factor of ca. 800. The distinct 17O sites from the oxo-clusters can be resolved at 18.8 T. Their assignment is supported by density functional theory (DFT) calculations of chemical shifts and quadrupolar parameters.

Keywords

17O NMR
MOF
DFT Calculations of NMR Parameters
Dynamic Nuclear Polarization Enhanced MAS NMR Spectroscopy

Supplementary materials

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