Estudo teórico da eficiência de inibidores orgânicos de corrosão derivados do benzimidazol

Frederico Marcondes da Silva; Lillian Weitzel Coelho Paes

doi:10.30609/jeti.v1i1.5268

Frederico Marcondes da Silva Universidade Federal Fluminense/ UFF
Lillian Weitzel Coelho Paes UFF

DOI: https://doi.org/10.30609/jeti.v1i1.5268

Abstract

The objective of this work was to evaluate the efficiency of inhibition the corrosion of two organic molecules derived from benzimidazole, specifically 2-mercaptobenzimidazole (2Mcb) and 2-phenylbenzimidazole (2Fb). The calculations were performed using the Density Functional Theory (DFT) at the B3LYP with 6-311+G(d,p) basis set. The quantum parameters correlated with the inhibition efficiency such as the highest occupied molecular orbital energy (E_HOMO), the lowest unoccupied molecular orbital energy (E_LUMO) , energy gap (ΔE), electronegativity (χ), hardness (η), the fractions of electrons transferred (ΔN), electrophilicity (ω) and Fukui indices, were calculated. Calculations were performed in aqueous medium in both protonated and non-protonated forms. Theoretical results were compared with experimental data and a good correlation was found between the chemical quantum parameters and the efficiency of inhibition of the molecules.

DOI: http://dx.doi.org/10.30609/JETI.2018-5270

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