title: Solvation structure around ruthenium(II) tris(bipyridine) in lithium halide solutions.
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.
authors.affiliation: Department of Physics, Stockholm University , AlbaNova University Center, SE-106 91 Stockholm, Sweden.
authors.forename: Ida
authors.initials: I
authors.lastname: Josefsson
authors.affiliation: Department of Physics and Astronomy, Uppsala University , Box 530, SE-752 21 Uppsala, Sweden.
authors.forename: Susanna K
authors.initials: SK
authors.lastname: Eriksson
authors.affiliation: Department of Physics and Astronomy, Uppsala University , Box 530, SE-752 21 Uppsala, Sweden.
authors.forename: Håkan
authors.initials: H
authors.lastname: Rensmo
authors.affiliation: Department of Physics, Stockholm University , AlbaNova University Center, SE-106 91 Stockholm, Sweden.
authors.forename: Michael
authors.initials: M
authors.lastname: Odelius