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  3. Hydration and ion association of aqueous choline chloride and chlorocholine chloride

Hydration and ion association of aqueous choline chloride and chlorocholine chloride

  • Phys Chem Chem Phys. 2019 Jun 7;21(21):10970-10980. doi: 10.1039/c9cp01016e.
Saadia Shaukat 1,  Marina V Fedotova 2,  Sergey E Kruchinin 2,  Marija Bešter-Rogač 3,  Črtomir Podlipnik 3,  Richard Buchner 1
Affiliations

Affiliations

  • 1 Institute of Physical and Theoretical Chemistry, University of Regensburg, 93040 Regensburg, Germany. richard.buchner@chemie.uni-regensburg.de.
  • 2 G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Akademicheskaya st. 1, 153045 Ivanovo, Russian Federation. hebrus@mail.ru.
  • 3 Faculty of Chemistry and Chemical Technology, Večna pot 113, University of Ljubljana, SI-1000 Ljubljana, Slovenia. marija.bester@fkkt.uni-lj.si.
PMID: 31107469 DOI: 10.1039/c9cp01016e
Abstract

The choline ion (Ch+) is ubiquitous in nature and also its synthetic homologue, chlorocholine (ClCh+), is widely used. Nevertheless, surprisingly little information on the hydration and counter-ion binding of these cations can be found in the literature. In this contribution we report effective hydration numbers, determined by dielectric relaxation spectroscopy, and ion-pair association constants with Cl-, determined by dilute-solution conductivity measurements. In combination with RISM calculations the obtained data suggest that for Ch+ water is bound to the hydroxy group via hydrogen bonds whereas for ClCh+ a rather stiff clathrate-like shell around the chlorine atom seems to be formed. With Cl- both cations form contact ion pairs with association constants of only ∼2 to 3 M-1.

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