Computational study of the interaction between the [Pb(H2O)3]2+ cation and ligands containing oxygen, nitrogen and sulfur donor atoms

The affinity of the hemidirected [Pb(H2O)4]2+ aquacomplex for 14 ligands was evaluated in terms of interaction enthalpy, Gibbs free energy, geometric and electronic parameters. Energy decomposition analysis of the metal-ligand interaction shows that both electrostatic and covalent components are modulated by the ligand's interacting atom, responsible for the coordination strength.32