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Dr. Oldamur Hollóczki, Zsolt Kelemen, László Könczöl, Dr. Dénes Szieberth, Prof. Dr. László Nyulászi, Dr. Annegret Stark and Prof. Dr. Barbara Kirchner Significant Cation Effects in Carbon Dioxide–Ionic Liquid Systems ChemPhysChem 14

Article first published online: 2 JAN 2013 | DOI: 10.1002/cphc.201200970

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Roles in solvation: The interactions between CO2 and imidazolium-based ionic liquid (IL) cations are investigated by ab initio molecular dynamics simulations and static quantum chemical calculations. Cation–CO2 dispersion interactions play a structural role in such ILs (see picture), similar to those in the benzene–CO2 system.

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