Multinuclear High Resolution NMR study of compounds from the ternary system NaF-CaF2-AlF3: from determination to modeling of NMR parameters - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Inorganic Chemistry Année : 2006

Multinuclear High Resolution NMR study of compounds from the ternary system NaF-CaF2-AlF3: from determination to modeling of NMR parameters

Résumé

27Al and 23Na NMR satellite transition spectroscopy and 3Q magic-angle-spinning spectra are recorded for three compounds from the ternary NaF-CaF2-AlF3 system. The quadrupolar frequency îQ, asymmetry parameter etaQ, and isotropic chemical shift delta-iso are extracted from the spectrum reconstructions for five aluminum and four sodium sites. The quadrupolar parameters are calculated using the LAPW-based ab initio code WIEN2k. It is necessary to perform a structure optimization of all compounds to ensure a fine agreement between experimental and calculated parameters. By a comparison of experimental and calculated values, an attribution of all of the 27Al and 23Na NMR lines to the crystallographic sites is achieved. High-speed 19F NMR MAS spectra are recorded and reconstructed for the same compounds, leading to the determination of 18 isotropic chemical shifts. The superposition model developed by Bureau et al. is used, allowing a bijective assignment of the 19F NMR lines to the crystallographic sites.

Domaines

Matériaux

Dates et versions

hal-00121015 , version 1 (19-12-2006)

Identifiants

Citer

C. Martineau, M. Body, C. Legein, G. Silly, J.-Y. Buzaré, et al.. Multinuclear High Resolution NMR study of compounds from the ternary system NaF-CaF2-AlF3: from determination to modeling of NMR parameters. Inorganic Chemistry, 2006, 45, pp.10215-10223. ⟨10.1021/ic061348j⟩. ⟨hal-00121015⟩
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