Solvent influence on the presence of axial ligand coordination: A QMCF-MD study of the structural and dynamical properties of Pd(II) and Pd(II) tetra-ammine in aqueous solution

The axial-ligand properties of [Pd(NH3)(4)](2+) and [Pt(NH3)(4)](2+) in aqueous solution have been assessed via quantum mechanical charge field molecular dynamics. Due to the similar distance between the axial ligands and the second solvation shell, an angular-radial distribution analysis has been performed. The result highlight how the character of the solvent influences the interaction between the axial ligands and ion and the respective influence on the experimentally observed ligand exchange rate constant of the first solvation shell. Even though both ions are often considered identical, the current results display key differences, which originate from the individual characteristics of the solvated complex structures. (C) 2020 Published by Elsevier B.V.