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- W2920121194 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." @default.
- W2920121194 created "2019-03-11" @default.
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- W2920121194 date "2018-06-15" @default.
- W2920121194 modified "2023-09-26" @default.
- W2920121194 title "Theoretical Evaluation of Six Indazole Derivatives as Corrosion Inhibitors Based on DFT" @default.
- W2920121194 hasPublicationYear "2018" @default.
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