Quantum chemical study the inhibition performance of bipyrazole derivatives for corrosion of mild steel

Inhibition efficiencies of three bipyrazole derivatives (ethyl 5,5/-dimethyl-1/H-1,1/-bipyrazole-4-carboxylate (Bip1) 1,1/,5,5/-tetramethyl-1H,1/H-1,1/-bipyrazole (Bip2), and 1-(bromomethyl)-5,5/-dimethyl-1/H-1,1/-bipyrazole (Bip1),) has been studied on corrosion of carbon steel using density functional theory (DFT) method in gas phase. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), dipole moment (μ), electronegativity (χ) and the fraction of the transferred electron (ΔN) have been calculated at the B1LYP level of theory with 6-111++G ** basis set. In consistent with experimental data, theoretical results showed that the order of inhibition efficiency is Bip2> Bip1 > Bip1.

Keywords:

Corrosion inhibition , Density functional theory (DFT) , bipyrazole derivatives