Interaction of water highly diluted in 1-alkyl-3-methyl imidazolium ionic liquids with the PF6(-) and BF4(-) anions (original) (raw)

The journal of physical chemistry. A, 2009

Abstract

We have investigated water highly diluted in 1-alkyl-3-methyl imidazolium ionic liquids (ILs) with hexafluorophosphate {PF(6)(-)} and tetrafluoroborate {BF(4)(-)} anions using vibrational spectroscopic measurements in the nu(OH) spectral domain of water (3600-3800 cm(-1)) and DFT calculations. The measured profiles exhibit two well-defined bands at coinciding vibrational transitions assigned with the nu(1) symmetric and nu(3) antisymmetric OH stretching modes of monodispersed water. The local organization and the vibrational spectra of water diluted in ILs have been assessed by DFT calculations (using the B3LYP functional and 6-31+G** basis set). We show that the predicted structures of water interacting (minimally) with two anions in nearly "symmetric" structures of type (A...H-O-H...A) lead to spectral features consistent with the previous spectroscopic observations as well as with those reported here. We emphasize the role of the non additive interaction forces (especia...

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