Friesen, Sergej and Fedotova, Marina and Kruchinin, Sergey E. and Bester-Rogac, Marija and Podlipnik, Crtomir and Buchner, Richard (2021) Hydration and counterion binding of aqueous acetylcholine chloride and carbamoylcholine chloride. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23 (44). pp. 25086-25096. ISSN 1463-9076, 1463-9084
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The hydration and Cl- ion binding of the neurot(dagger)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 similar to 30 water molecules coordinating ACh and CCh(+) only similar to 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 similar to 2.5. At vanishing solute concentration cations and the similar to 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(+).
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EXTENDED RISM EQUATION; ION HYDRATION; SOLVENT CONSTRAINTS; DYNAMICS; WATER; CONFORMATION; REORIENTATION; SPECTROSCOPY; ASSOCIATION; RELAXATION |
| 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: | 18 Aug 2022 04:38 |
| Last Modified: | 18 Aug 2022 04:38 |
| URI: | https://pred.uni-regensburg.de/id/eprint/46670 |
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