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

Authors : Lana AHMED, Rebaz OMER

Pages : 1-4

Doi:10.54565/jphcfum.989851

View : 16 | Download : 9

Publication Date : 2021-12-08

Article Type : Research Paper

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