Investigation of 5,5′-(Pyridine- 2,6-diyl)bis(4-phenyl-4H-1,2,4-triazole-3-thiol) as corrosion inhibitors for mild steel in acidic media

The correlation between the quantum chemical parameters and inhibition efficiency usingquantitative structure activity relationship (QSAR) of of 5,5′-(Pyridine-2,6-diyl)bis(4-phenyl-4H-1,2,4-triazole-3-thiol) was investigated using DFT/B3LYP calculations. The inhibitionefficiency of the inhibitor are closely related to the quantum chemical parameters, the highestoccupied molecular orbital (EHOMO), energy of lowest unoccupied molecular orbital (ELUMO),HOMO–LUMO energy gap (ΔEH-L), the hardness (σ), the softness (η) and the fraction ofelectrons transferred (ΔN) for the neutral inhibitors and no significant relationship was foundwith parameters, dipole moment (μ) and the total energy (TE). The reactive sites predicted bycondensed Fukui functions during electrophilic and nucleophilic are successfully producedonce more.

Keywords:

DFT/B3LYP , Corrosion Inhibitors , Quantum Chemical Parameters , Pyridine