To obtain an in-depth understanding of the nature of Zn(II)-ligand interactions we have therefore performed several analyses. Thus, we have performed Natural Bond Orbital (NBO) analysis using the Gaussian 16 software package . In addition, we have calculated delocalization indexes using the Quantum Theory of Atoms and Molecules (QTAIM) analysis with the AIMALL software package and the ESI-3D program . Lastly, in order to measure qualitatively electrostatic contributions, we have performed Natural Coulomb Electrostatics (NCE) analysis using the Gaussian 16 software package including the Natural Bond Orbital 6.0 program .