Dedicated to Professor Jean-Yves Saillard on the occasion of his 60th birthday.
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DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry†
Article first published online: 11 JUN 2008
DOI: 10.1002/jcc.21028
Copyright © 2008 Wiley Periodicals, Inc.
Issue
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
Journal of Computational Chemistry
Special Issue: Computational Solid State Chemistry
Volume 29, Issue 13, pages 2279–2287, October 2008
Additional Information
How to Cite
Cuny, J., Messaoudi, S., Alonzo, V., Furet, E., Halet, J.-F., Le Fur, E., Ashbrook, S. E., Pickard, C. J., Gautier, R. and Le Polles, L. (2008), DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry. Journal of Computational Chemistry, 29: 2279–2287. doi: 10.1002/jcc.21028
- †
Publication History
- Issue published online: 28 JUL 2008
- Article first published online: 11 JUN 2008
- Manuscript Accepted: 15 APR 2008
- Manuscript Revised: 14 APR 2008
- Manuscript Received: 31 JAN 2008
Funded by
- Rennes Métropole
- Abstract
- Article
- References
- Cited By
Keywords:
- solid state NMR;
- DFT calculations;
- quadrupolar interaction;
- electric field gradient;
- inorganic materials
Graphical Abstract
Abstract
This article presents results of first-principles calculations of quadrupolar parameters measured by solid-state nuclear magnetic measurement (NMR) spectroscopy. Different computational methods based on density functional theory were used to calculate the quadrupolar parameters. Through a series of illustrations from different areas of solid state inorganic chemistry, it is shown how quadrupolar solid-state NMR properties can be tackled by a theoretical approach and can yield structural information. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008