Title of article :
Anti-Corrosion Activity Study of 1,2,3-Triazole Derivatives on Carbon Steel in Acidic Media: Theoretical Approach
Author/Authors :
Ehimen Annastasia, Erazua Department of Chemistry - University of Ibadan, Ibadan, Oyo State, Nigeria , Aderonke Similoluwa, Folorunso Department of Chemistry - Louisiana State University, Louisiana, USA , Esther Opeyemi, Oyebamiji Department of Pure and Applied Physics - Ladoke Akintola University of Technology, Oyo State, Nigeria , Babatunde Temitope, Ogunyemi Department of Chemistry - Federal University, Otuoke, Bayelsa State, Nigeria , Fanny Chinyere, Olowosaga Department of Basic Sciences - Adeleke University, Osun State, Nigeria , Sunday Adewale, Akintelu Department of Pure and Applied Chemistry - Ladoke Akintola University of Technology, Oyo State, Nigeria , Banjo, Semire Department of Pure and Applied Chemistry - Ladoke Akintola University of Technology, Oyo State, Nigeria , Abel Kolawole, Oyebamiji Department of Pure and Applied Chemistry - Ladoke Akintola University of Technology, Oyo State, Nigeria
Abstract :
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.R2 value of 0.999947436) and R2adj value of 0.99993.
Keywords :
DFT , Carbon steel , Corrosion inhibition , Quantum chemical calculations , QSAR
