1 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU2 SDU eScience Centre, Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU3 unknown4 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU
Over 150 solvents have been probed to dissolve light fullerenes, but with a quite moderate success. We uncover unusual mutual polarizability of C-60 fullerene and selected room-temperature ionic liquids, which can be applied in numerous applications, e.g. to significantly promote solubility/miscibility of the highly hydrophobic C-60 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 the 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.
Journal of Solution Chemistry, 2014, Vol 43, Issue 6, p. 1019-1031