New perspectives on calcium environments in inorganic materials containing calcium-oxygen bonds: A combined computational-experimental 43Ca NMR approach. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Chemical Physics Letters Année : 2008

New perspectives on calcium environments in inorganic materials containing calcium-oxygen bonds: A combined computational-experimental 43Ca NMR approach.

Résumé

The potential of a combined experimental-computational 43Ca solid state NMR approach for the structural analysis of different families of inorganic compounds (calcium phosphates, silicates, aluminates and borates) was studied. Natural-abundance 43Ca NMR data of six crystallographic calcium phosphates is reported. DFT periodic calculations of 43Ca NMR parameters of an extensive number of Ca-O inorganic species were performed, showing that the isotropic chemical shift of calcium can accurately be predicted. A strong dependence of the isotropic chemical shift on the average Ca...O bond distance and on the nature of the associated oxoanion is found.

Dates et versions

hal-00358177 , version 1 (03-02-2009)

Identifiants

Citer

Christel Gervais, Danielle Laurencin, Alan Wong, Frédérique Pourpoint, John Labram, et al.. New perspectives on calcium environments in inorganic materials containing calcium-oxygen bonds: A combined computational-experimental 43Ca NMR approach.. Chemical Physics Letters, 2008, 464, pp.42-48. ⟨10.1016/j.cplett.2008.09.004⟩. ⟨hal-00358177⟩
124 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More