Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a <sup>1</sup>H NMR Experimental and QM/MD Study
Dovilė Lengvinaitė, Sonata Kvedaravičiūtė, Stasė Bielskutė, Vytautas Klimavičius, Vytautas Balevičius, Francesca Mocci, Aatto Laaksonen, Kęstutis Aidas
Abstract
H NMR spectrum of neat [C4mim][Cl] was predicted and found to be in very reasonable agreement with the experimental data. Finally, the experimentally observed strong dependence of the chemical shift of the proton at position 2 in the imidazolium ring on the composition of the mixture was rationalized.
Topics & Concepts
C4mimIonic liquidChemistryNuclear magnetic resonance spectroscopyLiquid waterPhysical chemistryComputational chemistryCrystallographyMaterials scienceStereochemistryPhysicsOrganic chemistryThermodynamicsCatalysisIonic liquids properties and applicationsElectrochemical Analysis and ApplicationsAnalytical Chemistry and Sensors