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

Ildikó Pethes, Imre Bakó, László Pusztai

Research output: Contribution to journalArticle

Abstract

Hydrogen bonding to chloride ions has been frequently discussed over the past 5 decades. Still, the possible role of such secondary intermolecular bonding interactions in hydrogen bonded networks has not been investigated in any detail. Here we consider computer models of concentrated aqueous LiCl solutions and compute the usual hydrogen bond network characteristics, such as distributions of cluster sizes and of cyclic entities, both for models that take and do not take chloride ions into account. During the analysis of hydrogen bonded rings, a significant amount of 'solvent separated anion pairs' have been detected at high LiCl concentrations. It is demonstrated that taking halide anions into account as organic constituents of the hydrogen bonded network does make the interpretation of structural details significantly more meaningful than when considering water molecules only. Finally, we compare simulated structures generated by 'good' and 'bad' potential sets on the basis of the tools developed here, and show that this novel concept is, indeed, also helpful for distinguishing between reasonable and meaningless structural models.

Original languageEnglish
Pages (from-to)11038-11044
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume22
Issue number19
DOIs
Publication statusPublished - May 21 2020

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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