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Exploring the Molecular Structure of Imidazolium-Silica-Based Nanoparticle Networks by Combining Solid-State NMR Spectroscopy and First-Principles Calculations.
- Source :
- Chemistry - A European Journal; Nov2014, Vol. 20 Issue 46, p15188-15196, 9p
- Publication Year :
- 2014
-
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. <superscript>11</superscript>B and <superscript>31</superscript>P HETCOR CP MAS experiments were recorded. Calculated <superscript>19</superscript>F 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09476539
- Volume :
- 20
- Issue :
- 46
- Database :
- Complementary Index
- Journal :
- Chemistry - A European Journal
- Publication Type :
- Academic Journal
- Accession number :
- 99196780
- Full Text :
- https://doi.org/10.1002/chem.201403730