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  3. Hydration and counterion binding of aqueous acetylcholine chloride and carbamoylcholine chloride

Hydration and counterion binding of aqueous acetylcholine chloride and carbamoylcholine chloride

  • Phys Chem Chem Phys. 2021 Nov 17;23(44):25086-25096. doi: 10.1039/d1cp03543f.
Sergej Friesen 1,  Marina V Fedotova 2,  Sergey E Kruchinin 2,  Marija Bešter-Rogač 3,  Črtomir Podlipnik 3,  Richard Buchner 1
Affiliations

Affiliations

  • 1 Institut für Physikalische und Theoretische Chemie, Universität Regensburg, 93040 Regensburg, Germany. Richard.Buchner@chemie.uni-regensburg.de.
  • 2 G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Kademicheskaya st. 1, 153045 Ivanovo, Russian Federation. hebrus@mail.ru.
  • 3 Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, Slovenia. marija.bester@fkkt.uni-lj.si.
PMID: 34747952 DOI: 10.1039/d1cp03543f
Abstract

The hydration and Cl- ion binding of the neurot†ransmitter acetylcholine (ACh+) and its synthetic analogue, carbamoylcholine (CCh+), were studied by combining dilute-solution conductivity measurements with dielectric relaxation spectroscopy and statistical mechanics calculations at 1D-RISM and 3D-RISM level. Chloride ion binding was found to be weak but not negligible. From the ∼30 water molecules coordinating ACh and CCh+ only ∼1/3 is affected in its rotational dynamics by the cation, with the majority - situated close to the hydrophobic moieties - only retarded by a factor of ∼2.5. At vanishing solute concentration cations and the ∼3-4 H2O molecules hydrogen bonding to the CO group of the solute exhibit similar rotational dynamics but increasing concentration and temperature markedly dehydrates ACh+ and CCh+.

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