Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2

Cory M. Widdifield; David L. Bryce

doi:10.1039/B911448N

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Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr₂†

Cory M. Widdifield^a and David L. Bryce*^a

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^a Department of Chemistry and Centre for Catalysis Research and Innovation, University of Ottawa, 10 Marie Curie Pvt, Ottawa, Ontario, Canada
E-mail: dbryce@uottawa.ca
Fax: +1 (1)613 562 5170
Tel: +1 (1)613 562 5800 ext. 2018

Abstract

Solid-state NMR spectroscopy and GIPAW DFT calculations reveal the pronounced sensitivity of ^79/⁸¹Br and ²⁵Mg quadrupolar coupling constants to subtle aspects of solid state structure which were not previously detected by pXRD methods.

This article is part of the themed collection: Highlighting Canadian research in PCCP

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Supplementary files

Detailed experimental and computational information, pXRDdata and SSNMR spectra acquired at 11.75 T PDF (409K)

Article information

DOI: https://doi.org/10.1039/B911448N
Article type: Communication
Submitted: 10 Jun 2009
Accepted: 12 Jun 2009
First published: 22 Jun 2009

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Phys. Chem. Chem. Phys., 2009,11, 7120-7122

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Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr₂

C. M. Widdifield and D. L. Bryce, Phys. Chem. Chem. Phys., 2009, 11, 7120 DOI: 10.1039/B911448N

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