Les fluorures inorganiques, des matériaux modèles pour tester les méthodes de calcul de paramètres RMN (déplacement chimique et paramètres quadripolaires)

Abstract

Inorganic fluorides: model materials to investigate NMR parameters calculation methods (chemical shift and quadrupolar parameters). In this paper, NMR parameters calculation methods applied to crystallized and/or disordered inorganic fluorides are presented: 19F isotropic chemical shift, and 23Na, 27Al, 69,71Ga quadrupolar parameters. These values were obtained using semi-empirical or ab initio calculations, whose principles are presented. The results are generally in good agreement with the experimental values. To cite this article: G. Silly et al., C. R. Chimie 7 (2004).