Zarrouk, A. and Assouag, M. and Zarrok, H. and Oudda, H. and Bentiss, F. and Touzani, R. and Hammouti, B. and Bouachrine, M. (2015) Theoretical study of a new group of corrosion inhibitors. Research Journal of Pharmaceutical, Biological and Chemical Sciences, 6 (4). pp. 1874-1882.

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The adsorption mechanism and inhibition performance of two aminobenzene derivatives such as 4-methylbenzene-1,2-diamine (AMPA) and Benzene-1,2-diamine (BD) were investigated as corrosion inhibitors for copper in 2.0 HNO<inf>3</inf> using density functional theory (DFT) at the B3LYP/6-31G(d, P) basis set level in order to investigate the relationship between their molecular and electronic structure and inhibition efficiency. The quantum chemical properties such as EHOMO (highest occupied molecular orbital energy), E<inf>LUMO</inf> (lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ), hardness (η), softness (S), the absolute electronegativity (χ), the fractions of electrons transferred (ΔN) and the electrophilicity index (ω) were calculated. The relation between the inhibition efficiency and quantum chemical parameters have been discussed in order to elucidate the inhibition mechanism of this compounds.

Item Type: Article
Uncontrolled Keywords: 4 methylbenzene 1,2 diamine; aniline derivative; benzene 1,2 diamine; copper; unclassified drug, absolute electronegativity; Article; chemical analysis; chemical interaction; chemical parameters; chemical structure; conceptual framework; controlled study; density functional theory; dipole; electron transport; electrophilicity; energy gapu; hardness; mathematical computing; mathematical model; molecular orbital energy; process optimization; quantum chemistry; theoretical study
Subjects: Biochemistry, Genetics and Molecular Biology
Divisions: SCIENTIFIC PRODUCTION > Biochemistry, Genetics and Molecular Biology
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:44

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