Density Functional Theory studies on interactions of phosphoryl ligands with a pentaaqua Ca2+ complex: Bond interaction analysis

► Metal-ligand interaction is determined by the electronic nature of the ligand. ► Electrostatic contribution is the most affected by the substituent. ► Covalent contribution becomes more important for electron withdrawing substituents. ► Electron donating substituents increase the p character of the orbital on the ligand.