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Exploring the Molecular Structure of Imidazolium–Silica‐Based Nanoparticle Networks by Combining Solid‐State NMR Spectroscopy and First‐Principles Calculations
Author(s) -
Neouze MarieAlexandra,
Kronstein Martin,
Litschauer Marco,
Puchberger Michael,
Coelho Cristina,
Bonhomme Christian,
Gervais Christel,
Tielens Frederik
Publication year - 2014
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201403730
Subject(s) - spectroscopy , small angle x ray scattering , thermogravimetric analysis , nanoparticle , nuclear magnetic resonance spectroscopy , molecule , materials science , stacking , ab initio quantum chemistry methods , chemistry , photoluminescence , ab initio , density functional theory , crystallography , analytical chemistry (journal) , scattering , computational chemistry , nanotechnology , organic chemistry , physics , optics , optoelectronics , quantum mechanics
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. 11 B and 31 P HETCOR CP MAS experiments were recorded. Calculated 19 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.