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Oxygen and Hydrogen Isotopic Preference in Hydration Spheres of Chloride and Sulfate Ions
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Takao Oi
Published/Copyright:
March 25, 2013
Abstract
Molecular orbital calculations were performed to estimate the 18O/16O and D/H isotopic reduced partition function ratios (RPFRs) of water molecules around chloride and sulfate ions. Cl-(H2O)n and SO42-(H2O)n clusters with n up to 120 were considered as models of aqueous solution containing those anions. The calculations indicated that the decreasing order of the 18O preference over 16O in the primary hydration sphere is: (bulk water) > SO42- > Cl-. That is, water molecules in the primary hydration spheres of those anions are expected to be depleted in the heavier isotope of oxygen relative to water molecules in bulk, and the degree of the depletion is larger for the chloride ion than for the sulfate ion. Similar tendency was also observed for the isotope preference of hydrogen. No such isotopic preference was observed either for oxygen or for hydrogen in the secondary and outer hydration spheres.
Keywords: Reduced Partition Function Ratio; Isotope Salt Effects; Hydrogen and Oxygen Isotopes; Vapor Pressure Isotope Effects; Hydration Spheres
Published Online: 2013-3-25
Published in Print: 2013-6-1
© by Oldenbourg Wissenschaftsverlag, München, Germany
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Keywords for this article
Reduced Partition Function Ratio;
Isotope Salt Effects;
Hydrogen and Oxygen Isotopes;
Vapor Pressure Isotope Effects;
Hydration Spheres
Articles in the same Issue
- Editorial
- Biography of Prof. Dr. Hans-Heinrich Limbach
- Alumni and long term guests of the Limbach group
- NMR and FT-IR Studies on the Association of Derivatives of Thymidine, Adenosine, and 6-N-Methyl-Adenosine in Aprotic Solvents
- Competition between Hydrogen Bonds and Lewis Acid-Base Interactions in the Equilibria between Bis(pentafluorophenyl)borinic Acid and Pyridine: Insights from NMR, Diffractometric and Computational Studies
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