Shaukat, Saadia and Fedotova, Marina V. and Kruchinin, Sergey E. and Bester-Rogac, Marija and Podlipnik, Crtomir and Buchner, Richard (2019) Hydration and ion association of aqueous choline chloride and chlorocholine chloride. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21 (21). pp. 10970-10980. ISSN 1463-9076, 1463-9084
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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 B2 to 3 M-1.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EXTENDED RISM EQUATION; INORGANIC-IONS; WATER; SPECTROSCOPY; COEFFICIENTS; SOLVATION; DYNAMICS; LIQUIDS; DENSITY; ACETYLCHOLINE; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > PD Dr. Richard Buchner |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 08 Apr 2020 13:16 |
| Last Modified: | 08 Apr 2020 13:16 |
| URI: | https://pred.uni-regensburg.de/id/eprint/26845 |
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