DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry.
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.
Cuny
Jerome
J
Sciences Chimiques de Rennes, UMR 6226, CNRS, Université de Rennes 1, Ecole Nationale Supérieure de Chimie de Rennes, Avenue du Général Leclerc, 35700 Rennes, France.
Messaoudi
Sabri
S
Alonzo
Veronique
V
Furet
Eric
E
Halet
Jean-François
JF
Le Fur
Eric
E
Ashbrook
Sharon E
SE
Pickard
Chris J
CJ
Gautier
Regis
R
Le Polles
Laurent
L