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 axial ligands second solvation shell, an angular-radial distribution analysis has performed. result highlight how character solvent influences interaction ion respective influence on experimentally observed ligand exchange rate constant first shell. Even though both ions are often considered identical, current results display key differences, which originate from individual characteristics solvated complex structures.