Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters

Ibtissam Saouli (1, 2, 3) , Sylvain Landron (1, 3) , Berislav Peric (1, 4, 3) , Ahmed Boutarfaia (2) , Cassandre Kouvatas (1, 3) , Laurent Le Pollès (1, 3) , Jérôme Cuny (5) , Régis Gautier (1, 3)

1 ENSCR - Ecole Nationale Supérieure de Chimie de Rennes
2 Faculté des Sciences et Technologie et Sciences de la Matière
3 ISCR - Institut des Sciences Chimiques de Rennes
4 Laboratory for Solid-State and Complex Compounds Chemistry
5 MAD - Modélisation, Agrégats, Dynamique (LCPQ)

This work aims at studying the influence of structural parameters on the computations of 93 Nb quadrupolar interaction and chemical shift parameters in various niobates using first-principles approaches. We demonstrate that some of the computed NMR parameters, especially the isotropic chemical shift and the quadrupolar coupling constant, may differ either the X-ray crystal structure or a relaxed structure are used for the calculation of the spectroscopic properties.

Mots clés: Quadrupolar interaction 2; NMR; DFT; Niobates; Chemical shift

Domaines: Chimie théorique et/ou physique

Ibtissam Saouli, Sylvain Landron, Berislav Peric, Ahmed Boutarfaia, Cassandre Kouvatas, et al.. Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters. Journal of Structural Chemistry, 2019, 60 (3), pp.412-419. ⟨10.1134/S0022476619030090⟩. ⟨hal-02136446⟩