Title of article :
Theoretical Studies of Anti-corrosion Properties of Triphenylimidazole Derivatives in Corrosion Inhibition of Carbon Steel in Acidic Media via DFT Approach
Author/Authors :
Kolawole , Oyebamiji Abel Department of Pure and Applied Chemistry - Faculty of Pure and Applied Sciences - Ladoke Akintola - University of Technology, Nigeria , Banjo, Semire Department of Pure and Applied Chemistry - Faculty of Pure and Applied Sciences - Ladoke Akintola - University of Technology, Nigeria
Abstract :
Quantum chemical calculations via B3LYP/6-31G(d.p) level were carried out on 2,4,5-triphenyl-4,5-dihydro-1H-imidazole (P1) and 2-(4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)phenol (P2) which were used as corrosion inhibitors for carbon steel in acidic media. The parameters like HOMO and LUMO energies, energy band gap, dipole moment, chemical potential (μ), chemical hardness (ղ) and global nucleophilicity (ɷ) were calculated and argued in relation to the observed inhibitory efficiency for the studied compounds. Also, the effect of hydroxyl group substituent on the operation of corrosion inhibition of Triphenylimidazole derivatives was observed.
Keywords :
Triphenylimidazole derivatives , Corrosion Inhibition , Molecular Descriptors , Carbon Steel , DFT
Journal title :
Astroparticle Physics
