Anti-Corrosion Activity Study of 1,2,3-Triazole Derivatives on Carbon Steel in Acidic Media: Theoretical Approach

Quantum chemical calculations using the density functional theory (dft) method were performed on three triazole derivatives, namely (1-(4-aminophenyl)-1h-1,2,3-triazol-4-yl)methanol (atm), 1-(1- (4-aminophenyl)-5-methyl-1h-1,2,3-triazol-4-yl)ethanol (ate) and ethyl 1-(4-aminophenyl)-5-methyl- 1h-1,2,3-triazole-4-carboxylate (atc). the theoretical studies involved the correlation between experimental results and semi-empirical parameters; the analysis of the sites for electrophilic and nucleophilic attacks carried out using fukui function and the derivation of equations for the theoretical inhibition efficiencies of the inhibitors using the quantitative structure activity relation (qsar). the result showed that the highest occupied molecular orbital energy (ehomo) increases as the percentage inhibition efficiency (%ie) increases, global nucleophilicity (ω) and hydrophobicity (log p) decreases with increasing %ie, while lowest occupied molecular orbital energy (elumo), band gap (bg) and dipole moment (dm), did not show any correlation with %ie. the analysis of the condensed fukui functions suggests that similiar centers (n4) would be preferred for electrophilic attack for all the inhibitors. the qsar model developed reproduced the observed %ie of these compounds well with a cv.r^2 value of 0.999947436) and r^2_adj value of 0.99993.