Stabilization of Fluoride Ions in Ionic Liquids: Pointers to Better Fluorinating Agents

Stabilization of Fluoride Ions in Ionic Liquids: Pointers to Better Fluorinating Agents

The fluorination efficiency of a fluorinating agent depends on its interaction with its solvation shell. We performed ab initio calculations and ab initio molecular dynamics simulations to gain a microscopic understanding of the intermolecular interactions in an ionic liquid-based fluorinating agent. Hydrogen bonds play a crucial role in stabilizing the ionic liquid and yet making fluoride ions readily available for fluorination reactions.