Influence of Counterions on the Hydration Structure of Lanthanide Ions in Dilute Aqueous Solutions

The Journal of Physical Chemistry. B
Valentina MiglioratiPaola D'Angelo

Abstract

A synergic approach combining molecular dynamics (MD) simulations and X-ray absorption spectroscopy (XAS) has been used to investigate diluted (0.1 M) aqueous solutions of two lanthanide ions (Ln3+), namely, La3+ and Dy3+, with triflate, nitrate, and bis(trifluoromethylsulfonyl)imide (Tf2N-) as counterions. The different complexing ability of the three anions has been highlighted by the analysis of the MD simulations: Tf2N- does not form inner-sphere complexes, while a small amount of triflate coordinates both the La3+ and Dy3+ cations in their first solvation shell. On the other hand, the nitrate ion is almost absent in the La3+ first coordination sphere, while forming contact ion pairs with Dy3+. Both lanthanide ions are found to preferentially interact with the water molecules, and the total number of oxygen atoms coordinating the Ln3+ cations in their first solvation sphere is the same in all of the solutions, regardless of whether they belong to water molecules or to the counterion. The presence of counterions in the cation first or second shell changes neither the first shell distance nor the symmetry of the hydration complex formed in solution. The MD results have been confirmed by comparison with the Ln K-edge XAS exper...Continue Reading

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Citations

Apr 25, 2019·Chemistry : a European Journal·Aaron R FinneyStephen Stackhouse
Sep 12, 2020·Physical Chemistry Chemical Physics : PCCP·Valentina MiglioratiPaola D'Angelo
Jun 24, 2020·The Journal of Chemical Physics·Ioannis Skarmoutsos, Elvira Guardia
Dec 14, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wolfram Rudolph, Gert Irmer
May 14, 2021·Physical Chemistry Chemical Physics : PCCP·Matteo BusatoPaola D'Angelo
Jul 9, 2021·Inorganic Chemistry·Valentina MiglioratiPaola D'Angelo
Sep 24, 2021·ACS Sustainable Chemistry & Engineering·Matteo BusatoPaola D'Angelo

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