Exploring the Molecular Structure of Imidazolium–Silica‐Based Nanoparticle Networks by Combining Solid‐State NMR Spectroscopy and First‐Principles Calculations. Issue 46 (21st September 2014)

• Record Type: Journal Article
• Authors: Neouze, Marie‐Alexandra; Kronstein, Martin; Litschauer, Marco; Puchberger, Michael; Coelho, Cristina; Bonhomme, Christian; Gervais, Christel; Tielens, Frederik
• Is Part Of: Chemistry. Volume 20:Issue 46(2014)
• Page Start: 15188
• Page End: 15196
• Publication Date: 2014-09-21
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201403730
• Languages: English
• ISSNs: 0947-6539

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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.</p> </abstract>