Theoretical Study of the Efficiency of Some Nitro Benzenamine Derivatives in Acidic Medium to Serve as Excellent Organic Corrosion Inhibitors of Mild Steel

A quantum chemical study of the efficiency of some nitro benzenamine derivatives as corrosion inhibitors of mild steel in acidic medium was investigated. Density Functional Theory (DFT) at the B3LYP/6-31G* level was used for the calculation. The calculated quantum chemical parameters related to the inhibition efficiencies are the orbital energies (EHOMO and ELUMO), Separation Energy (ELUMO-EHOMO), Dipole moment (μ), Substituent constant (Log P), Polarizability, molecular volume, molecular weight and mulliken charge of atom. The results showed that the Inhibition Efficiency was closely related to these quantum chemical parameters. Results revealed that 5-(deca-1,3,5,7,9-pentyl)-2-nitrobenzenamine (molecule 6) showed the greatest Inhibition Efficiency (IE) of the Nitro benzenamine derivatives.