Structural study of calcium phosphonates: a combined synchrotron powder diffraction, solid-state NMR and first-principle calculations approach
| Autor: | Christian Bonhomme, Sylvie Bégu, Boris Bouchevreau, Saad Sene, Mark E. Smith, Danielle Laurencin, Philippe Gaveau, Francesco Mauri, Charlotte Martineau, P. Hubert Mutin, Christel Gervais |
|---|---|
| Přispěvatelé: | Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Chimie de la Matière Condensée de Paris (site Paris VI) (LCMCP (site Paris VI)), Université Pierre et Marie Curie - Paris 6 (UPMC)-Collège de France (CdF (institution))-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut de minéralogie et de physique des milieux condensés (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-IPG PARIS-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Solid State NMR Group, University of Warwick, University of Warwick [Coventry], Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Diderot - Paris 7 (UPD7)-Institut de Physique du Globe de Paris (IPG Paris)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2013 |
| Předmět: |
GIPAW
media_common.quotation_subject Analytical chemistry Ab initio NMR crystallography 02 engineering and technology [CHIM.INOR]Chemical Sciences/Inorganic chemistry 010402 general chemistry 01 natural sciences Asymmetry chemistry.chemical_compound Phase (matter) General Materials Science 43Ca NMR media_common calcium Isotropy General Chemistry Gauge (firearms) 021001 nanoscience & nanotechnology Condensed Matter Physics Phosphonate 0104 chemical sciences Solid-state nuclear magnetic resonance chemistry First principle phosphonate 0210 nano-technology |
| Zdroj: | CrystEngComm CrystEngComm, Royal Society of Chemistry, 2013, 15, pp.8763. ⟨10.1039/c3ce40981c⟩ CrystEngComm, 2013, 15, pp.8763. ⟨10.1039/c3ce40981c⟩ |
| ISSN: | 1466-8033 |
| Popis: | International audience; The structures of four Ca-phosphonate phases are reported here: Ca(C6H5-PO3H)2 (1), Ca(C6H5-PO3)*2H2O (2), Ca(C4H9-PO3H)2 (3) and Ca(C4H9-PO3)*H2O (4). Structural models were obtained ab initio by using a combined synchrotron powder diffraction, solid-state nuclear magnetic resonance, and gauge including projector augmented wave (GIPAW) calculation approach. The 1H, 13C, 31P and 43Ca NMR parameters calculated from these structural models were found to be in good agreement with the experimental values, thereby indicating the high accuracy of the DFT-optimized structures. Correlations between the NMR parameters and structural features around the phosphonate were then analyzed, showing in particular the high sensitivity of the 31P asymmetry parameter ηCS and the 43Ca isotropic chemical shift to changes in local structure around the phosphonate groups and the Ca2+, respectively. Finally, the NMR data of a new mixed Na-Ca phosphonate phase, Ca1.5Na(C4H9-PO3)2, are reported. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|