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

Year 2018, Volume: 2 Issue: 1, 12 - 22, 15.06.2018

Burak Tüzün

Abstract

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

Keywords

DFT, indazole, Corrosion, reactiviy

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