The potential of a combined experimental-computational (43)Ca solid state NMR approach for the structural analysis of different families of inorganic compounds (calcium phosphates, silicates, aluminates and borates) has been investigated. Natural-abundance (43)Ca NMR data of six crystalline calcium phosphates is reported. DFT periodic calculations of (43)Ca NMR parameters of an extensive number of Ca-O inorganic species have been 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. (C) 2008 Elsevier B. V. All rights reserved.
New perspectives on calcium environments in inorganic materials containing calcium-oxygen bonds: A combined computational-experimental (43)Ca NMR approach / Gervais, Christel; Laurencin, Danielle; Wong, Alan; Pourpoint, Frederique; Labram, John; Woodward, Bleddyn; Howes, Andrew P.; Pike, Kevin J.; Dupree, Ray; Mauri, Francesco; Bonhomme, Christian; Smith, Mark E.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 464:1-3(2008), pp. 42-48. [10.1016/j.cplett.2008.09.004]
New perspectives on calcium environments in inorganic materials containing calcium-oxygen bonds: A combined computational-experimental (43)Ca NMR approach
Mauri, Francesco;
2008
Abstract
The potential of a combined experimental-computational (43)Ca solid state NMR approach for the structural analysis of different families of inorganic compounds (calcium phosphates, silicates, aluminates and borates) has been investigated. Natural-abundance (43)Ca NMR data of six crystalline calcium phosphates is reported. DFT periodic calculations of (43)Ca NMR parameters of an extensive number of Ca-O inorganic species have been 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. (C) 2008 Elsevier B. V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
