Friesen, Sergej and Fedotova, Marina V. and Kruchinin, Sergey E. and Buchner, Richard (2023) Hydration of the neurotransmitter y-aminobutyric acid and its isomer oc- aminobutyric acid. JOURNAL OF MOLECULAR LIQUIDS, 375: 121363. ISSN 0167-7322, 1873-3166
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Room-temperature aqueous solutions of the neurotransmitter y-aminobutyric acid (GABA) and its isomer oc-aminobutyric acid (AABA) were studied with broad-band dielectric relaxation spectroscopy (DRS) and statistical mechanics (1D-RISM and 3D-RISM) calculations. Comparison of the first-shell coordination numbers from 3D-RISM with the total effective hydration numbers from DRS revealed that for both solutes only about half of the H2O molecules in direct contact with the solute are affected in their dynam-ics. Whereas for GABA -10 of them are moderately retarded by a factor of -2-3 compared to bulk water and only -1-2 effectively frozen at vanishing solute concentration, AABA appears to be more strongly hydrated with only -6 moderately retarded but -6 H2O frozen by the solute molecule. This is reflected in the effective solute dipole moments. (c) 2023 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DIELECTRIC-RELAXATION SPECTROSCOPY; HYDROPHOBIC HYDRATION; AQUEOUS-SOLUTIONS; AMINO-ACIDS; L-GLUTAMATE; GABA; DYNAMICS; WATER; CONFORMATION; ENANTIOMERS; Neurotransmitter; GABA; AABA; Hydration; Dielectric spectroscopy; Statistical mechanics |
| 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: | 30 Jan 2024 10:26 |
| Last Modified: | 30 Jan 2024 10:26 |
| URI: | https://pred.uni-regensburg.de/id/eprint/59543 |
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