On the Structure and Properties of 1-alkyl-3-methylimidazolium Hexafluorophosphates C_nmim PF₆ Ionic Liquids

This paper studies the ionic liquids such as Mmim PF₆, Emim PF₆, Pmim PF₆, VmimPF₆, Bmim PF₆, and Hmim PF₆, by the density functional theory at B3LYP/6-31+G (d, p) level. The geometry structure, IR spectra, charge distributions of anions and ionic liquids as well as the interactions between cation and anions of ionic liquids are obtained and analyzed. The structure information is correlated to the properties of ionic liquids, and reasonable linear correlations can be found for those ionic liquids.