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In this work, we investigate the excited-state solute and solvation structureof $\mathrm{[Ru(bpy)_3]^{2+}}$, $\mathrm{[Fe(bpy)_3]^{2+}}$,$\mathrm{[Fe(bmip)_2]^{2+}}$ and $\mathrm{[Cu(phen)_2]^{+}}$(bpy=2,2'-pyridine; bmip=2,6-bis(3-methyl-imidazole-1-ylidine)-pyridine;phen=1,10-phenanthroline) transition metal complexes (TMCs) in terms ofsolute-solvent radial distribution functions (RDFs) and evaluate theperformance of some of the most popular partial atomic charge (PAC) methods forobtaining these RDFs by molecular dynamics (MD) simulations. To this end, wecompare classical MD of a frozen solute in water and acetonitrile (ACN) withquantum mechanics/molecular mechanics Born-Oppenheimer molecular dynamics(QM/MM BOMD) simulations. The calculated RDFs show that the choice of asuitable PAC method is dependent on the coordination number of the metal,denticity of the ligands, and type of solvent. It is found that this selectionis less sensitive for water than ACN. Furthermore, a careful choice of the PACmethod should be considered for TMCs that exhibit a free direct coordinationsite, such as $\mathrm{[Cu(phen)_2]^{+}}$. The results of this work show thatfast classical MD simulations with ChelpG/RESP or CM5 PACs can produce RDFsclose to those obtained by QM/MM MD and thus, provide reliable solvationstructures of TMCs to be used, e.g. in the analysis of scattering data.

Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods