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Dr. Witali Beichel, Dr. Philipp Eiden and Prof. Dr. Ingo Krossing Establishing Consistent van der Waals Volumes of Polyatomic Ions from Crystal Structures ChemPhysChem 14

Article first published online: 16 AUG 2013 | DOI: 10.1002/cphc.201300659

Thumbnail image of graphical abstract

What is the size of an ion? Van der Waals volumes (Vvdw,r) of organic salts are calculated from their crystal structures via a hard sphere approach (see picture). An ion volume partitioning scheme is proposed and various ion volumes are established. The resulting volumes exhibit low standard deviations with respect to temperature and counterion effects. Finally, Vvdw,r is shown to be suitable for volume based predictions of physical properties of ionic liquids.

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