DFT calculations of quadrupolar solid-state NMR properties : Some examples in solid-state inorganic chemistry
(c) 2008 Wiley Periodicals, Inc.
Publié dans: | Journal of computational chemistry. - 1984. - 29(2008), 13 vom: 05. Okt., Seite 2279-87 |
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Auteur principal: | |
Autres auteurs: | , , , , , , , , |
Format: | Article en ligne |
Langue: | English |
Publié: |
2008
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Accès à la collection: | Journal of computational chemistry |
Sujets: | Journal Article |
Résumé: | (c) 2008 Wiley Periodicals, Inc. 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 |
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Description: | Date Completed 04.09.2008 Date Revised 04.08.2008 published: Print Citation Status PubMed-not-MEDLINE |
ISSN: | 1096-987X |
DOI: | 10.1002/jcc.21028 |