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Hydration and self-aggregation of a neutral cosolute from dielectric relaxation spectroscopy and MD simulations: the case of 1,3-dimethylurea
Agieienko, Vira, Buchner, Richard
and Horinek, Dominik
(2017)
Hydration and self-aggregation of a neutral cosolute from dielectric relaxation spectroscopy and MD simulations: the case of 1,3-dimethylurea.
Physical Chemistry Chemical Physics 19 (1), pp. 219-230.
Date of publication of this fulltext: 14 Mar 2017 07:31
Article
DOI to cite this document: 10.5283/epub.35384
Abstract
The influence of the amphiphile 1,3-dimethylurea (1,3-DMU) on the dynamic properties of water was studied using dielec. relaxation spectroscopy. The expt. provided evidence for substantial retardation of water reorientation in the hydration shell of 1,3-DMU, leading to a sep. slow-water relaxation in addn. to contributions from bulk-like and fast water as well as from the solute. From the ...
The influence of the amphiphile 1,3-dimethylurea (1,3-DMU) on the dynamic properties of water was studied using dielec. relaxation spectroscopy. The expt. provided evidence for substantial retardation of water reorientation in the hydration shell of 1,3-DMU, leading to a sep. slow-water relaxation in addn. to contributions from bulk-like and fast water as well as from the solute. From the amplitudes of the resolved water modes effective hydration nos. were calcd., showing that each 1,3-DMU mol. effectively freezes the reorientation of 1-2 water mols. Addnl., a significant amt. of solvent mols., decreasing from ~39 at infinite diln. to ~3 close to the soly. limit, is retarded by a factor of ~1.4 to 2.3, depending on concn. The marked increase of the solute amplitude indicates pronounced parallel dipole alignment between 1,3-DMU and its strongly bound H2O mols. Mol. dynamics (MD) simulations of selected solns. revealed a notable slowdown of water rotation for those solvent mols. surrounding the Me groups of 1,3-DMU and strong binding of ~2H2O by the hydrophilic carbonyl group, corroborating thus the exptl. results. Addnl., the simulations revealed 1,3-DMU self-aggregates of substantial lifetime.
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| Item type | Article | ||||
| Journal or Publication Title | Physical Chemistry Chemical Physics | ||||
| Publisher: | Royal Society of Chemistry | ||||
|---|---|---|---|---|---|
| Volume: | 19 | ||||
| Number of Issue or Book Chapter: | 1 | ||||
| Page Range: | pp. 219-230 | ||||
| Date | 2017 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > PD Dr. Richard Buchner | ||||
| Identification Number |
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| Keywords | hydration selfaggregation neutral cosolute dielec relaxation MD dimethylurea | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-353844 | ||||
| Item ID | 35384 |
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