Solvation shells and radial distribution functions of transition metal complexes in aqueous solution: results from ab initio molecular dynamics

We present the radial distribution functions and solvation shell results obtained for several metal cations and transition metal complexes in solution. All the systems under study are electrochemically active redox couples. The data was collected from ab initio molecular dynamics based on the PBE functional and PBE with Tkatchenko-Scheffler van der Waals corrections. The systems studied are Cr^+2/+3, V^+2/+3, Ru(NH₃)₆^+2/+3, Sn^+2/+4, Cu^+1/+2, FcMeOH^0/+1 (ferrocene methanol), Fe^+2/+3 and Fc^0/+1 (ferrocene). An analysis of the free energy differences and estimated redox potentials for these couples will be published elsewhere.