Solvation of Carbohydrates in 1,3-Dialkylimidazolium Ionic Liquids: Insights from Multinuclear NMR Spectroscopy and Molecular Dynamics Simulations

摘要

Multinuclear NMR spectroscopy and molecular modelling represent two of the most important tools available to study the structure, solvation, and dynamics of ionic liquids and ionic liquid-based systems. This chapter showcases the application of these techniques to the investigation of carbohydrate solvation in 1,3-dialkylimidazolium ionic liquids. We show that when used in combination, ~(13)C and ~(35/37)Cl relaxation data, 'H diffusion measurements, and molecular dynamics (MD) simulations can provide detailed information regarding this process at the molecular level. Our results point to a general solvation mechanism which is governed by the formation of hydrogen bonds between the ionic liquid anions and the hydroxyl group protons of the carbohydrate. Furthermore, both experimental and theoretical studies demonstrate that the interactions of the ionic liquid cation and the solutes are negligible. The application of similar approaches in the study of other relevant systems based on ionic liquids is briefly discussed.