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.
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.
Jerome
J
Cuny
Sabri
S
Messaoudi
Veronique
V
Alonzo
Eric
E
Furet
Jean-François
JF
Halet
Eric
E
Le Fur
Sharon E
SE
Ashbrook
Chris J
CJ
Pickard
Regis
R
Gautier
Laurent
L
Le Polles