How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study. Issue 35 (18th April 2017)

• Record Type: Journal Article
• Authors: Serva, Alessandra; Migliorati, Valentina; Spezia, Riccardo; D'Angelo, Paola
• Is Part Of: Chemistry. Volume 23:Issue 35(2017)
• Page Start: 8424
• Page End: 8433
• Publication Date: 2017-04-18
• Subjects: ethylammonium nitrate -- EXAFS spectroscopy -- icosahedral structure -- lanthanoid ions -- molecular dynamics; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201604889
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract: A diluted solution of Ce(NO3 )3 in the protic ionic liquid (IL) ethylammonium nitrate (EAN) was investigated using molecular dynamics (MD) simulations and extended X‐ray absorption fine structure (EXAFS) spectroscopy. For the first time polarizable effects were included in the MD force field to describe a heavy metal ion in a protic IL, but, unlike water, they were found to be unessential. The Ce III ion first solvation shell is formed by nitrate ions arranged in an icosahedral structure, and an equilibrium between monodentate and bidentate ligands is present in the solution. By combining distance and angular distribution functions it was possible to unambiguously identify this peculiar coordination geometry around the ions dissolved in solution. The metal ions are solvated within the polar domains of the EAN nanostructure and the dissolved salt induces almost no reorganization of the pre‐existing structure of EAN upon solubilization. Abstract : Solving solvation :The Ce III ion dissolves into the polar region of the protic ionic liquid ethylammonium nitrate (EAN) assuming an icosahedral coordination with the nitrate ions. No perturbation of the pre‐existing structure of EAN is induced by the Ce(NO3 )3 salt at low concentration.