Quantum chemical studies on corrosion inhibition of some lactones on mild steel in acid media

Study of the efficacy of some lactones to counter iron corrosion in 1 M hydrochloric acid using ab initio quantum chemical deductions and its comparison with the available experimental data forms a part of this research. It is believed that the inhibition efficiency has lucid correlation with the charge of oxygen atoms of inhibitor molecules. Furthermore, thermo-chemical calculations for oxepan-2-one (L3) on iron cluster result in adsorption energies close to experimental values. However, the interaction energies of L3 and iron cluster with the natural bond orbital are also reported. Furthermore, interaction energy of hydrogen ion and inhibitor with iron surface is investigated.