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Hydrogen bonding to chloride ions has been frequently discussed over the past5 decades. Still, the possible role of such secondary intermolecular bondinginteractions in hydrogen bonded networks has not been investigated in anydetail. Here we consider computer models of concentrated aqueous LiCl solutionsand compute usual hydrogen bond network characteristics, such as distributionsof cluster sizes and of cyclic entities, both for models that take and do nottake chloride ions into account. During the analysis of hydrogen bonded rings,a significant amount of 'solvent separated anion pairs' have been detected athigh LiCl concentrations. It is demonstrated that taking halide anions intoaccount as organic constituents of the hydrogen bonded network does make theinterpretation of structural details significantly more meaningful than whenconsidering water molecules only. Finally, we compare simulated structuresgenerated by 'good' and 'bad' potential sets on the basis of the toolsdeveloped here, and show that this novel concept is, indeed, also helpful fordistinguishing between reasonable and meaningless structural models.

Chloride ions as integral parts of hydrogen bonded networks in aqueous salt solutions: the appearance of solvent separated anion pairs