DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry. - Université de Rennes Accéder directement au contenu
Article Dans Une Revue Journal of Computational Chemistry Année : 2008

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

Résumé

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.

Dates et versions

hal-00355708 , version 1 (23-01-2009)

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Citer

Jérôme Cuny, Sabri Messaoudi, Veronique Alonzo, Eric Furet, Jean-François Halet, et al.. DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry.. Journal of Computational Chemistry, 2008, 29 (13), pp.2279-87. ⟨10.1002/jcc.21028⟩. ⟨hal-00355708⟩
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