Does Like Dissolves Like Rule Hold for Fullerene and Ionic Liquids?

Abstract

Over 150 solvents have been probed to dissolve light fullerenes, but with a quite moderate success. We uncover unusual mutual polarizability of C60 fullerene and selected room-temperature ionic liquids (RTILs), which can be applied in numerous applications, e.g. to significantly promote solubility/miscibility of highly hydrophobic C60 molecule. We report electron density and molecular dynamics analysis supported by the state-of-the-art hybrid density functional theory and empirical simulations with a specifically refined potential. The analysis suggests a workability of the proposed scheme and opens a new direction to obtain well-dispersed fullerene containing systems. A range of common molecular solvents and novel ionic solvents are compared to 1-butyl-3-methylimidazolium tetrafluoroborate.