Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT

Authors : Burak TÜZÜN

Pages : 12-22

View : 17 | Download : 11

Publication Date : 2018-06-15

Article Type : Research Paper

Abstract :Corrosion inhibition properties of some indazole derivatives namely, 4-fluoro-1H-indazole insert ignore into journalissuearticles values(compound 1);, 4-chloro-1H-indazole insert ignore into journalissuearticles values(compound 2);, 4-bromo-1H-indazole insert ignore into journalissuearticles values(compound 3);, 4-metil-1H-indazole insert ignore into journalissuearticles values(compound 4);, 4-amino-1H-indazole insert ignore into journalissuearticles values(compound 5);, 4-hidroksi-1H-indazole insert ignore into journalissuearticles values(compound 6); were investigated by quantum chemical calculations. Al quantum chemical calculations related to these indazoles at the B3LYP / 6-31G++insert ignore into journalissuearticles values(d,p); HF / 6-31G++insert ignore into journalissuearticles values(d,p); methods were performed. Global reactivity parameters such as EHOMO, ELUMO, HOMO–LUMO energy gap insert ignore into journalissuearticles values(∆E);, chemical hardness, softness, electronegativity, proton affinity, electrophilicity and nucleophilicity have been calculated and discussed. 
Keywords : DFT, indazole, Corrosion, reactiviy