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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:
coelho@ccr.jussieu.fr, Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Nadia Benharbya
Affiliation:
coelho@ccr.jussieu.fr, Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Cristel Gervais
Affiliation:
gervais@ccr.jussieu.fr, Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Thierry Azaïs
Affiliation:
azais@ccr.jussieu.fr, Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Laure Bonhomme-Coury
Affiliation:
laubonho@ccr.jussieu.fr, Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Guillaume Laurent
Affiliation:
glaurent@ccr.jussieu.fr, Universite P et M Curie, Laboratoire de Chimie de la Matière Condensée de Paris, Paris, 75252, France
Francesco Mauri
Affiliation:
francesco.mauri@upmc.fr, Universite P et M Curie, Laboratoire de Mineralogie Cristallographie de Paris, Paris, 75252, France
Christian Bonhomme
Affiliation:
bonhomme@ccr.jussieu.fr, 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

REFERENCES

1. Hench, L. L., J. Am. Ceram. Soc. 74, 1487 (1991).Google Scholar
2. Nogami, M., Miyamura, K. and Abe, Y., J. Electrochem. Soc. 144, 2175 (1997).Google Scholar
3. a) Lesage, A., Sakellariou, D., Steuernagel, S. and Emsley, L., J. Am. Chem. Soc. 120, 13194 (1998). b) B. Elena, A. Lesage, S. Steuernagel, A. Böckmann, L. Emsley, J. Am. Chem. Soc. 127, 17296 (2005).Google Scholar
4. Massiot, D., Fayon, F., Alonso, B., Trebosc, J. and Amoureux, J. P., J. Magn. Reson. 164, 160 (2003).Google Scholar
5. Coelho, C., Azaïs, T., Bonhomme-Coury, L., Maquet, J. and Bonhomme, C., C.R. Chimie 9, 472 (2006).Google Scholar
6. Coelho, C., Babonneau, F., Azaïs, T., Bonhomme-Coury, L., Maquet, J., Laurent, G. and Bonhomme, C., J. Sol-Gel Sci. Techn. 40, 181 (2006).Google Scholar
7. Lejeune, C., Coelho, C., Bonhomme-Coury, L., Azaïs, T., Maquet, J. and Bonhomme, C., Solid State NMR 27, 242 (2005).Google Scholar
8. Coelho, C., Azaïs, T., Bonhomme-Coury, L., Maquet, J., Massiot, D. and Bonhomme, C., J. Magn. Reson. 179, 114 (2006).Google Scholar
9. Coelho, C., Azaïs, T., Bonhomme-Coury, L., Laurent, G. and Bonhomme, C., Inorg. Chem. Submitted.Google Scholar
10. Mutin, P. H., Lafond, V., Popa, A. F., Granier, M., Markey, L. and Dereux, A., Chem. Mater. 16, 5670 (2004).Google Scholar
11. Stöber, W. and Fink, A., J. Coll. Interf. Sci. 26, 62 (1968).Google Scholar
12. a) Pickard, C. J. and Mauri, F., Phys. Rev. B 63, 245101 (2001). b) B. Pfrommer, D. Raczkowski, A. Canning and S. G. Louie, PARATEC (PARAllel Total Energy Code), Lawrence Berkeley National Lab., www.nersc.gov/projects/paratec.Google Scholar
13. Gervais, C., Dupree, R., Pike, K., Bonhomme, C., Profeta, M., Pickard, C. J. and Mauri, F., J. Phys. Chem. A 109, 6960 (2005).Google Scholar
14. Gervais, C, Profeta, M., Lafond, V., Bonhomme, C., Azaïs, T., Mutin, H., Pickard, C. J., Mauri, F. and Babonneau, F., Magn. Reson. Chem. 42, 445 (2004).Google Scholar
15. Hediger, S., Meier, B. H. and Ernst, R. R., Chem. Phys. Lett. 240, 449 (1995).Google Scholar
16. Flambard, A., Montagne, L. and Delevoye, L., Chem. Commun. 32, 3426 (2006).Google Scholar