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Abstract
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.
Highlights
The [Ru(bpy)3]2þ complex is a suitable model system for investigating the optical and excited state properties of ruthenium polypyridyl complexes in solution, which have been extensively studied with a broad range of spectroscopic techniques over several decades10–12 and by theoretical studies.13–16 The theoretical approaches involve molecular dynamics (MD)
Our classical MD simulation study can be viewed as an extension of this work focusing on the solvent dependence and the interaction with counterions, in particular with the iodide ion
For the acetonitrile and ethanol solutions, the solvation shells around the [Ru(bpy)3]2þ complex giving the double maxima in the Ru–I and Ru–Cl radial distribution functions (RDFs) in Figure 1 can be understood as corresponding to two different regions: one between the two first solvation layers of [Ru(bpy)3]2þ and the second at the outer boundary of the second solvation shell
Summary
The [Ru(bpy)3]2þ complex is a suitable model system for investigating the optical and excited state properties of ruthenium polypyridyl complexes in solution, which have been extensively studied with a broad range of spectroscopic techniques over several decades and by theoretical studies.. The theoretical approaches involve molecular dynamics (MD). Simulations to simulate the hydration structure, ultra-fast excited-state dynamics, and redox properties.. Our classical MD simulation study can be viewed as an extension of this work focusing on the solvent dependence and the interaction with counterions, in particular with the iodide ion.
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