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/content/aca/journal/sdy/3/2/10.1063/1.4939898
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/content/aca/journal/sdy/3/2/10.1063/1.4939898
2016-01-12
2016-09-26

Abstract

The solvation of the ruthenium(II) tris(bipyridine) ion ([Ru(bpy)]2+) is investigated with molecular dynamics simulations of lithium halide solutions in polar solvents. The anion distribution around the [Ru(bpy)]2+ complex exhibits a strong solvent dependence. In aqueous solution, the iodide ion forms a solvent shared complex with [Ru(bpy)]2+, but not in the other solvents. Between Cl and [Ru(bpy)]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.

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