First-principles calculations of NMR parameters for phosphate materials.
In this short review, we discuss the ability to reproduce NMR parameters in the case of phosphates materials through electronic structure calculation within density functional theory linear response. Indeed, the gauge-including projector-augmented wave is today largely used by the solid-state NMR community as a tool for structural determination and it has been applied to a large variety of materials. We emphasise on the crucial points that should be taken into account to perform such calculations. In particular, we discuss the influence of the electronic structure and of the geometry on the calculation of NMR parameters. To illustrate the review, we present experimental and theoretical comparison of (31)P, (1)H and (23)Na NMR data on a series of sodium phosphate systems.
Vasconcelos
Filipe
F
UCCS-Unité de Catalyse et Chimie du Solide, UMR CNRS 8181, École Nationale Supérieure de Chimie de Lille, Université des Sciences et Technologies de Lille, BP 108, 59652 Villeneuve d'Ascq Cedex, France.
Cristol
Sylvain
S
Paul
Jean-François
JF
Montagne
Lionel
L
Mauri
Francesco
F
Delevoye
Laurent
L
D003198:Computer Simulation; D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D010710:Phosphates / Q000737:chemistry*; D013237:Stereoisomerism
D010710:Phosphates