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Solvation structure around ruthenium(II) tris(bipyridine) in lithium halide solutions
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 4
2016 (English)In: Structural Dynamics, ISSN 2329-7778, Vol. 3, no 2, 023607Article in journal (Refereed) Published
Abstract [en]

The solvation of the ruthenium(II) tris(bipyridine) ion ([Ru(bpy)(3)](2+)) is investigated with molecular dynamics simulations of lithium halide solutions in polar solvents. The anion distribution around the [Ru(bpy)(3)](2+) complex exhibits a strong solvent dependence. In aqueous solution, the iodide ion forms a solvent shared complex with [Ru(bpy)(3)](2+), but not in the other solvents. Between Cl- and [Ru(bpy)(3)](2+), the strong hydration of the chloride ion results in a solvent separated complex where more than one solvent molecule separates the anion from the metal center. Hence, tailored solvation properties in electrolytes is a route to influence ion-ion interactions and related electron transfer processes.

Place, publisher, year, edition, pages
2016. Vol. 3, no 2, 023607
National Category
Physical Sciences
URN: urn:nbn:se:su:diva-130976DOI: 10.1063/1.4939898ISI: 000375803100008PubMedID: 26798838OAI: diva2:936243
3rd International Conference on Ultrafast Structural Dynamics, Zurich, Switzerland, June 10-12, 2015
Available from: 2016-06-13 Created: 2016-06-09 Last updated: 2016-06-13Bibliographically approved

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Josefsson, IdaOdelius, Michael
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