Problems of experimental and theoretical investigation of interparticle interactions in mixtures of imidazolium ionic liquids with molecular solvetns
Abstract
A strategy to investigate various types of interparticle interactions (ion-ion, ion-molecular and intermolecular ones) and phenomena (ionic association and solvation) in binary mixtures of ionic liquids (ILs) with molecular solvents is discussed. In order to study localized interactions coupled with electron density redistribution it is reasonable to use a combination of spectral methods (NMR, IR, Raman) and quantum chemical calculations together with 'Atoms in molecules' theory QTAIM. To examine nondirectional multiparticle interactions, statistical microstructure and microdynamics it seems reasonable to use in a complementary way scattering methods (X-rays and neutrons), diffusion methods (NMR-diffusion, quasi-elastic neutron scattering) and molecular dynamics simulation.
By the example of mixtures of ILs with 1-butyl-3-methylimidazolium and of acetonitrile it has been found that specific cation-anion interactions are determined by the structure of anion and are localized at imidazolium ring of cation. Ratio of self-diffusion coefficients of cation and anion is inverted as the composition changes and it depends in a complex manner on ion-ion association equilibria.
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