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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
materials science
Correlation between the molecular structure and the inhibiting effect of some benzimidazole derivatives
Materials Chemistry and Physics, Volume 136, No. 1, Year 2012
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Description
Quantum chemical parameters of 2-thiobenzylbenzimidazole (TBBI), 2-thiomethylbenzimidazole (TMBI), and 2-mercaptobenzimidazole (MBI) were calculated. The correlation between molecular structure of these compounds and their inhibition efficiency IE (%) against copper corrosion in 1 M HNO 3 was found by considering Density Functional Theory DFT/B3LYP/6-31G (d, p) level. The properties most relevant to their potential action as corrosion inhibitors have been calculated: highest occupied molecular orbital energy (E HOMO), lowest unoccupied molecular orbital energy (E LUMO), energy gap (ΔE), dipole moment (μ) and parameters that provide informations about the chemical reactivity: electronegativity (χ), global hardness (η), global softness (σ) and electrophilicity index (ω). All calculations have been performed using the Gaussian 03W suite of programs. It was found that theoretical data support experimental results. © 2012 Elsevier B.V.
Authors & Co-Authors
Niamien, P. M.
Cote D'ivoire, Abidjan
Université de Cocody-abidjan
Essy, F. K.
Cote D'ivoire, Abidjan
Université de Cocody-abidjan
Trokourey, Albert
Cote D'ivoire, Abidjan
Université de Cocody-abidjan
Yapi, A. S.
Cote D'ivoire, Abidjan
Université de Cocody-abidjan
Aka, H. K.
Cote D'ivoire, Abidjan
Université de Cocody-abidjan
Diabaté, Donourou
Cote D'ivoire, Abidjan
Université de Cocody-abidjan
France, Besancon
Institut Utinam - Univers, Temps-fréquence, Interfaces, Nanostructures, Atmosphère et Environnement, Molécules
Statistics
Citations: 49
Authors: 6
Affiliations: 2
Identifiers
Doi:
10.1016/j.matchemphys.2012.06.025
ISSN:
02540584