DFT calculations of quadrupolar solid-state NMR properties Some examples in solid-state inorganic chemistry

DFT calculations of quadrupolar solid-state NMR properties : Some examples in solid-state inorganic chemistry

(c) 2008 Wiley Periodicals, Inc.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 29(2008), 13 vom: 05. Okt., Seite 2279-87
Auteur principal: Cuny, Jerome (Auteur)
Autres auteurs: Messaoudi, Sabri, Alonzo, Veronique, Furet, Eric, Halet, Jean-François, Le Fur, Eric, Ashbrook, Sharon E, Pickard, Chris J, Gautier, Regis, Le Polles, Laurent
Format: Article en ligne
Langue:English
Publié: 2008
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article
Description
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
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