Exploring the Molecular Structure of Imidazolium–Silica‐Based Nanoparticle Networks by Combining Solid‐State NMR Spectroscopy and First‐Principles Calculations |
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| Authors: | Dr. Marie‐Alexandra Neouze Martin Kronstein Dr. Marco Litschauer Dr. Michael Puchberger Dr. Cristina Coelho Prof. Christian Bonhomme Prof. Christel Gervais Dr. Frederik Tielens |
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| Affiliation: | 1. Vienna University of Technology, Institute of Materials Chemistry, 1060 Vienna (Austria);2. Physics of Condensed Matter (PMC), Ecole Polytechnique, 91128 Palaiseau (France);3. Sorbonne Universités, UPMC Univ Paris 06, IMPC FR CNRS 2482, Collège de France, 11 place Marcelin Berthelot, 75231 Paris, Cedex 05 (France);4. Sorbonne Universités, UPMC Univ Paris 06, UMR 7574, Laboratoire Chimie de la Matière Condensée, Collège de France, 11 place Marcelin Berthelot, 75231 Paris Cedex 05 (France);5. Sorbonne Universités, CNRS, UMR 7574, Laboratoire Chimie de la Matière Condensée, Collège de France, 11 place Marcelin Berthelot, 75231 Paris Cedex 05 (France) |
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| Abstract: | A DFT‐based molecular model for imidazolium–silica‐based nanoparticle networks (INNs) is presented. The INNs were synthesized and characterized by using small‐angle X‐ray scattering (SAXS), NMR spectroscopy, and theoretical ab initio calculations. 11B and 31P HETCOR CP MAS experiments were recorded. Calculated 19F NMR spectroscopy results, combined with the calculated anion–imidazolium (IM) distances, predicted the IM chain density in the INN, which was also confirmed from thermogravimetric analysis/mass spectrometry results. The presence of water molecules trapped between the nanoparticles is also suggested. First considerations on possible π–π stacking between the IM rings are presented. The predicted electronic properties confirm the photoluminescence emissions in the correct spectral domain. |
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| Keywords: | density functional calculations luminescence NMR spectroscopy nanoparticles surface chemistry |
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