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

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.
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Submitted on : Wednesday, November 6, 2019 - 12:15:58 PM
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Cristina Coelho, Nadia Benharbya, Cristel Gervais, Thierry Azaïs, Laure Bonhomme-Coury, et al.. 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. 2006 MRS Fall Meeting, Nov 2006, Boston, MA, United States. pp.0984-MM14-05, 1-6, ⟨10.1557/PROC-984-0984-MM14-05⟩. ⟨hal-02351173⟩

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