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A solid-state NMR method for solution of zeolite crystal structures

Brouwer, Darren H., Darton, Richard J., Morris, Russell E. and Levitt, Malcolm H. (2005) A solid-state NMR method for solution of zeolite crystal structures Journal of the American Chemical Society, 127, (29), pp. 10365-10370. (doi:10.1021/ja052306h).

Record type: Article


Since zeolites are notoriously difficult to prepare as large single crystals, structure determination usually relies on powder X-ray diffraction (XRD). However, structure solution (i.e., deriving an initial structural model) directly from powder XRD data is often very difficult due to the diffraction phase problem and the high degree of overlap between the individual reflections, particularly for materials with the structural complexity of most zeolites. Here, we report a method for structure determination of zeolite crystal structures that combines powder XRD and nuclear magnetic resonance (NMR) spectroscopy in which the crucial step of structure solution is achieved using solid-state Si-29 double-quantum dipolar recoupling NMR, which probes the distance-dependent dipolar interactions between naturally abundant Si-29 nuclei in the zeolite framework. For two purely siliceous zeolite blind test samples, we demonstrate that the NMR data can be combined with the unit cell parameters and space group to solve structural models that refine successfully against the powder XRD data.

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Published date: 27 July 2005
Keywords: powder diffraction data, angle-spinning nmr, x-ray-diffraction, mas-nmr, molecular-sieves, crystallography, spectroscopy, couplings, silica, ferrierite
Organisations: Magnetic Resonance


Local EPrints ID: 20741
ISSN: 0002-7863
PURE UUID: 3a89b7bc-6775-4cb4-813c-adef345d32ca

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Date deposited: 28 Feb 2006
Last modified: 17 Jul 2017 16:28

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Author: Darren H. Brouwer
Author: Richard J. Darton
Author: Russell E. Morris

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