An emerging deep eutectic solvent based on halogen-bonds.

Ruifen ShiDongkun YuFengyi ZhouJiangfeng YuTiancheng Mu

Published in: Chemical communications (Cambridge, England) (2022)

A new deep eutectic solvent (DES) driven by halogen bonding (XB) was exploited. A family of eutectic mixtures in the liquid state was obtained by the combination of quaternary ammonium salts and dihalogens. The formation mechanism was discussed based on experiments and DFT calculations. It not only broadens the potential DES systems but unlocks the possibility of XB complexes as solvents.

Keyphrases

ionic liquid
density functional theory
molecular dynamics
molecular dynamics simulations
molecular docking