[Pd(MeCN) 4 ] 2+ has been characterised using single crystal X-ray diffraction, revealing a Pd-N bond length of 1.956 ± 0.008 Å. NMR studies have explored MeCN ligand exchange, reporting reaction rates of k = 4.0 s -1 and k = 3.5 s -1 at 322 K. Computational modelling of Mg 2+ and Pd 2+ cations has received significant attention, in particular for the former. Approaches employed for their modelling include molecular dynamics (MD) simulations with classical force fields (FFs), quantum mechanics/molecular mechanics (QM/MM) methods, and ab initio MD (AIMD). 9,22,26,46-48 MD simulations with non-polarizable FFs are the most widely applied option since they balance the cost and accuracy of the resulting dynamics. Here, the metal ions are modelled as single or a small set of point charges with the electrostatic, dispersion, and excluded volume interactions taken into account by a pairwise interaction potential. The Lennard-Jones (LJ) parameters, and charges if a dummy model is used, are typically adjusted to reproduce experimental solution properties such as solvation free energy, coordination number, and water-metal distance of the first hydration shell, and, in some cases, the rate of water exchange. A 12-6-4 LJ potential has been developed to partially account for charge-induced dipole interactions via the r -4 term. However, none of the available Mg 2+ FF parameters can simultaneously reproduce all properties with sufficient accuracy. Moreover, given the focus on metalwater properties alone, these models cannot describe orbital-specific and anisotropic features important in many metal-containing protein or synthetic catalyst active sites, or even the properties of simple electrolytes. Polarizable FFs are in principle able to remediate the limitations of non-polarizable FFs, but they are less frequently used due to their time-consuming parameterization and increased computational cost, especially for exploring long-timescale processes. MacKerell et al. modified Mg 2+ parameters to describe its interaction with water, Cl -ions, and nucleic acids using a polarizable FF based on the Drude oscillator model. This approach uses QM-computed interaction energies and geometries of hydrated complexes as reference as well as condensed-phase osmotic pressure calculations. Mg 2+ parameters for the AMOEBA force field were reported by Jiao et al. and further refined by Piquemal et al. However, both implementations experienced rapid water dissociation. This issue was addressed by Kurnikov and Kurnikova, who introduced a distance-dependent polarization response for water.