Interaction Mechanism Insights on the Solvation of Fullerene B80with Choline-based Ionic Liquids

Beyond carbon allotropes, other nanostructures such as fullerene B-80 are attracting a growing interest due to their potential applications. The use of new materials based on fullerene B-80 is still in a premature stage; however many of these applications would require the use of B-80 in solution. This paper reports an unprecedented density functional theory (DFT) analysis on the interaction mechanism between B-80 and two choline-based ionic liquids as a first insight for the fullerene B-80 solvation by ionic liquids. The analysis of properties such as binding energies, charge distributions or intermolecular interactions shed light on the main features, which should govern interaction between ionic liquids and fullerene B-80. In addition, the optimization of systems composed by six ionic pairs around a fullerene B-80 has supplied some information about the first solvation shell at the molecular level. As a summary, this paper provides the first insights in the rational design of ionic liquids with suitable properties for the solvation of B-80.