Structural and Dynamic Heterogeneity of Deep Eutectic Solvents Composed of Choline Chloride and Ortho-Phenol Derivatives

J Phys Chem B. 2025 Jan 14. doi: 10.1021/acs.jpcb.4c06787. Online ahead of print.

Abstract

Structural, thermal, and dynamic properties of four deep eutectic solvents comprising choline chloride paired with ortho-phenolic derivative hydrogen-bond donors were probed using experiments and molecular simulations. The hydrogen-bond donors include phenol, catechol, o-chlorophenol, and o-cresol, in a 3:1 mixture with the hydrogen-bond acceptor choline chloride. Density, viscosity, and pulsed-field gradient NMR diffusivity measurements were conducted over a range of temperatures. Classical and ab initio molecular dynamics simulation results match experimental data reasonably well. The simulation results were then used to perform a more detailed analysis of the local structure and dynamics of these systems.