A1 Refereed original research article in a scientific journal
Hydration in aqueous osmolyte solutions: the case of TMAO and urea
Authors: Sahle CJ, Schroer MA, Niskanen J, Elbers M, Jeffries CM, Sternemann C
Publisher: ROYAL SOC CHEMISTRY
Publication year: 2020
Journal: Physical Chemistry Chemical Physics
Journal name in source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Journal acronym: PHYS CHEM CHEM PHYS
Volume: 22
Issue: 20
First page : 11614
Last page: 11624
Number of pages: 11
ISSN: 1463-9076
eISSN: 1463-9084
DOI: https://doi.org/10.1039/c9cp06785j
Web address : https://doi.org/10.1039/C9CP06785J
Self-archived copy’s web address: https://research.utu.fi/converis/portal/detail/Publication/48745507
The hydration and hydrogen-bond topology of small water solvated molecules such as the naturally occurring organic osmolytes trimethylamine N-oxide (TMAO) and urea are under intense investigation. We aim at furthering the understanding of this complex hydration by combining experimental oxygen K-edge excitation spectra with results from spectra calculated via the Bethe-Salpeter equation based on structures obtained from ab initio molecular dynamics simulations. Comparison of experimental and calculated spectra allows us to extract detailed information about the immediate surrounding of the solute molecules in the solvated state. We quantify and localize the influence of the solute on the hydrogen bond network of the water solvent and find spectroscopic fingerprints of a clear directional asymmetry around TMAO with strong and local kosmotropic influence around TMAO's NO head group and slight chaotropic influence around the hydrophobic methyl groups. The influence of urea on the local water network is qualitatively similar to that of TMAO but weaker in magnitude. The strongest influence of both molecules on the shape of the oxygen K-edge spectra is found in the first hydration shells.
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