1H-Pyrrole, Furan, and Thiophene Molecule Corrosion Inhibitor Behaviors

The corrosion inhibitor behaviors of the molecules 1H-Pyrrole, Furan, and Thiophene were examined using computational quantum method. density functional theory (DFT) was applied to 6-31G (d, p) basis set, parameters such as energy highest occupied molecular orbital (EHOMO), lowest unoccupied (ELUMO), difference (ΔE) dipole moment (μ) calculated. These are correlated with effects organic compounds that mainly investigated in geometry electronics. Besides, chemical hardness (ɳ), softness (σ), electronegativity (χ) have been determined. transmitted electrons fraction (ΔN), determined between cupper surface 1H-Pyrrol, Furan molecule. a direct relation inhibition efficiency described.
 According obtained results, it can be said 1H-Pyrrole provides good activity which used anti-corrosion agent. There is an inverse relationship (ΔN) inhibitor. behavior therefore predicted without experimental analysis.