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Agieienko, Vira ; Buchner, Richard ; Horinek, Dominik

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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Details

Item typeArticle
Journal or Publication TitlePhysical Chemistry Chemical Physics
Publisher:Royal Society of Chemistry
Volume:19
Number of Issue or Book Chapter:1
Page Range:pp. 219-230
Date2017
InstitutionsChemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > PD Dr. Richard Buchner
Identification Number
ValueType
10.1039/C6CP07407CDOI
Keywordshydration selfaggregation neutral cosolute dielec relaxation MD dimethylurea
Dewey Decimal Classification500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-353844
Item ID35384

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