DFT study on the reactivity of mono-substituted pyridine ligands

► The reactivity descriptors of 34 pyridine ligands are calculated using the B3LYP/6-311++G** method. ► The calculated reactivity descriptors are used to describe their hard-soft properties. ► The ligands affinity towards H+, Cu+ and Cu2+ ions are calculated using the same level of theory. ► These HSAB interactions are explained in terms of the calculated descriptors.