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

2008; Wiley; Volume: 29; Issue: 13 Linguagem: Inglês

10.1002/jcc.21028

1096-987X

Jérôme Cuny, Sabri Messaoudi, V. Alonzo, Éric Furet, Jean‐François Halet, Éric Le Fur, Sharon E. Ashbrook, Chris J. Pickard, Régis Gautier, Laurent Le Pollès,

Rare-earth and actinide compounds

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.