Molecular Interactions between Pentacene and Imidazolium Ionic Liquids: A Molecular Dynamics Study

The structural and energetic aspects of pentacene solvation in several imidazolium ionic liquids was studied by molecular dynamics simulations. The simulations revealed that the first solvation shell consists predominantly of cations and that the cation-anion interactions are stronger than the pentacene- ion interactions. Our results suggest that ionic liquids consisting of a long-alkyl-chain cation and a relatively less symmetric anion are expected to absorb more pentacene, owing to a weak cation-anion interaction and a high total free volume.