Molecular Interactions in Ionic Liquids: The NMR Contribution towards Tailored Solvents

Abstract

Ionic liquids have been on the spotlight of chemical research field in the last decades. Their physical properties (low vapor pressure, thermal stability, and conductivity) and the possibility of fine tuning make them a versatile class of compounds for a wide range of applications, such as catalysis, energy, and material sciences. Ionic liquids can establish multiple intermolecular interactions with solutes such as electrostatic, van der Waals, or hydrogen bonds. The prospect of designing ionic liquid structures toward specific applications has attracted the attention to these alternative solvents. However, their rational design demands a molecular detailed view, and Nuclear Magnetic Resonance is a unique and privileged technique for this purpose, as it provides atomic resolution and at the same time enables the study of dynamic information. In this chapter, we provide an overview about the application of Nuclear Magnetic Resonance spectroscopy techniques as a methodology for the rational design of ionic liquids as solvents for small organic compounds, CO 2 capture, and polymers such as cellulose focusing mainly in the last 10 years.

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

“…It is imperative to compare computational predictions with experiments, for example, Fourier-transform infrared spectroscopy (FTIR) or nuclear magnetic resonance (NMR). NMR enables studies of structure-property relationships and interactions in DESs by probing both cations and anions through several nuclei ( 1 H, 13 C, 19 F, 35 Cl, 11 B, 15 N, and 31 P) [ 97 ]. The use of NMR chemical shift deviations, relaxation, nuclear Overhauser effect, and diffusion experiments allows for advanced studies of interactions between cation, anion and solute, and, consequently, facilitates the molecular design of DESs.…”

Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

“…It is imperative to compare computational predictions with experiments, for example, Fourier-transform infrared spectroscopy (FTIR) or nuclear magnetic resonance (NMR). NMR enables studies of structure-property relationships and interactions in DESs by probing both cations and anions through several nuclei ( 1 H, 13 C, 19 F, 35 Cl, 11 B, 15 N, and 31 P) [80]. The use of NMR chemical shift deviations, relaxation, nuclear Overhauser effect, and diffusion experiments allows for advanced studies of cation-anion-solute interactions, and consequently, facilitates the molecular design of DESs.…”