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Calcium Phosphates and Hydroxyapatite: Solid-State NMR Experiments and First-Principles Calculations

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Abstract.

Various calcium phosphates and hydroxyapatite (HAp) have been fully characterized by one- and two-dimensional solid-state nuclear magnetic resonance (NMR) experiments and first principles calculations of NMR parameters, such as chemical shift anisotropy (CSA) and electric field gradient tensors for all nuclei. Such compounds act as useful biocompatible materials. The projector augmented wave (PAW) and gauge including PAW methods allowed the complete assignment of spectra, including 1H magic-angle spinning (MAS) spectra for which ultimate resolution is not attained experimentally. 1H CSA tensors and orientation of the principal axes systems have been also discussed. 17O parameters have been calculated for a large variety of oxo-bridges and terminal oxygen atoms, including P–O–Si fragments characteristic for silicophosphate phases. The (δiso, C Q) sets of values allowed the clear distinction between the various oxygen atoms in a calculated 17O 3-quantum MAS experiment. Such an approach should be of great help for the description of interfaces in complex materials, in terms of structure and chemical composition.

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Authors and Affiliations

  1. Laboratoire de Chimie de la Matiére Condensée de Paris, Unité Mixte de Recherche 7574, Université Pierre et Marie Curie, Paris, France

    F. Pourpoint, C. Gervais, L. Bonhomme-Coury, T. Azaïs, C. Coelho, F. Babonneau & C. Bonhomme

  2. Laboratoire de Minéralogie-Cristallographie de Paris, Unité Mixte de Recherche 7590, Université Pierre et Marie Curie, Paris, France

    F. Mauri

  3. Laboratoire de Matériaux Catalytiques et Catalyse en Chimie Organique, Institut Charles Gerhardt, Unité Mixte de Recherche 5253, Centre National de Recherche Scientifique, Ecole Nationale Supérieure de Chimie de Montpellier, Montpellier, France

    B. Alonso

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  1. F. Pourpoint
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Authors' address: Christel Gervais, Laboratoire de Chimie de la Matière Condensée de Paris, UMR 7574, Université Pierre et Marie Curie, Paris 75005, France

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Pourpoint, F., Gervais, C., Bonhomme-Coury, L. et al. Calcium Phosphates and Hydroxyapatite: Solid-State NMR Experiments and First-Principles Calculations. Appl Magn Reson 32, 435–457 (2007). https://doi.org/10.1007/s00723-007-0040-1

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