DFT studies of the interactions between the [Ca(H2O)5]2+ cation and monofunctional oxo, aza, sulfur and phosphorous ligands

DFT calculations were performed to determine the affinity of the [Ca(H2O)5]2+ aquacomplex for monofunctional oxo, aza, sulfur and phosphorus ligands through the calculation of the interaction enthalpy and correlation with geometric, electronic and other energetic parameters (EDA method) that are related with the binding strength.99