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Issue 37, 2011
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Natural abundance solid-state 67Zn NMR characterization of microporous zinc phosphites and zinc phosphates at ultrahigh magnetic field

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Abstract

Zinc-phosphite and -phosphate based microporous materials are crystalline open framework materials with potential industrial applications. Although 31P MAS NMR has been used for characterization of these materials, the local environments around zinc centres have never been directly probed by solid-state NMR due to the many unfavourable NMR characteristics of 67Zn. In this work, we have characterized the local structure around the Zn centres in several representative microporous zinc phosphites and zinc phosphates by acquiring natural abundance 67Zn solid-state NMR spectra at ultrahigh magnetic field of 21.1 T. The observed line-shapes are mainly determined by the second order quadrupolar interaction. The NMR tensor parameters were extracted from the spectra and are related to the local geometry around the Zn centre. Computational study of the electric field gradient (EFG) tensor at Zn was performed using hybrid density functional theory (DFT) calculations at B3LYP level of theory on model clusters. The calculations using Projector Augmented-Wave (PAW) method were also carried out with the CASTEP code wherever it was possible. The work has shown that it is possible to study Zn environments in porous materials which often have very low Zn concentration by natural abundance 67Zn SSNMR at very high magnetic fields.

Graphical abstract: Natural abundance solid-state 67Zn NMR characterization of microporous zinc phosphites and zinc phosphates at ultrahigh magnetic field

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Publication details

The article was received on 28 Mar 2011, accepted on 22 Jun 2011 and first published on 17 Aug 2011


Article type: Paper
DOI: 10.1039/C1CP20947G
Citation: Phys. Chem. Chem. Phys., 2011,13, 16606-16617
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    Natural abundance solid-state 67Zn NMR characterization of microporous zinc phosphites and zinc phosphates at ultrahigh magnetic field

    A. Sutrisno, L. Liu, J. Xu and Y. Huang, Phys. Chem. Chem. Phys., 2011, 13, 16606
    DOI: 10.1039/C1CP20947G

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