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Dipolar and J- Derived Solid State NMR Techniques and First Principles Calculations Applied to the Structure of Silicophosphates and to the Characterization of Phosphonate Grafting on Silica Nanoparticles

Published online by Cambridge University Press:  26 February 2011

Cristina Coelho ,
Nadia Benharbya ,
Cristel Gervais ,
Thierry Azaïs ,
Laure Bonhomme-Coury ,
Guillaume Laurent ,
Francesco Mauri  and
Christian Bonhomme
Cristina Coelho
Affiliation:
[email protected], Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Nadia Benharbya
Affiliation:
[email protected], Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Cristel Gervais
Affiliation:
[email protected], Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Thierry Azaïs
Affiliation:
[email protected], Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Laure Bonhomme-Coury
Affiliation:
[email protected], Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Guillaume Laurent
Affiliation:
[email protected], Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Francesco Mauri
Affiliation:
[email protected], Universite P et M Curie, Laboratoire de Mineralogie Cristallographie de Paris, Paris, 75252, France
Christian Bonhomme
Affiliation:
[email protected], Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
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Abstract

J-derived (HMQC, INEPT) and D-derived (double and triple resonance) experiments were applied to the detailed characterization of crystalline and amorphous silicophosphate derivatives. 31P/29Si and 1H/31P/29Si CP MAS experiments were suitable for the description of complex silicophosphate gels, which can act as precursors for biocompatible materials. First principles calculations involving the GIPAW approach (first developed by Mauri and Pickard) were applied for the determination of CSA (29Si, 31P, 17O) and quadrupolar (17O) parameters. Excellent agreement between experimental and calculated data was obtained.

Keywords

nuclear magnetic resonance (NMR)sol-gelbiomaterial
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 984: Symposium MM – Magnetic Resonance in Material Science , 2006 , 0984-MM14-05
Copyright
Copyright © Materials Research Society 2007

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References

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