Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)
International Journal of Computational and Theoretical Chemistry
Volume 4, Issue 1, July 2016, Pages: 1-6
Received: Jun. 2, 2016;
Accepted: Jun. 16, 2016;
Published: Jul. 15, 2016
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Tappa Vinod Kumar, Department of Chemistry, College of Natural and Mathematical Sciences, the University of Dodom, Dodoma, Tanzania
John Makangara, Department of Chemistry, College of Natural and Mathematical Sciences, the University of Dodom, Dodoma, Tanzania
C. Laxmikanth, Department of Physics, College of Natural and Mathematical Sciences, the University of Dodoma, Dodoma, Tanzania
Numbury Surendra Babu, Department of Chemistry, College of Natural and Mathematical Sciences, the University of Dodom, Dodoma, Tanzania
The inhibition activity of thione–thiol tautomers of 2-mercapto-1-methylimidazole (MMI), namely 1-methyl-1H-imidazole-2 (3H)-thione (M1) and 1-methyl-1H-imidazole-2-thiol (M2) has been performed using density functional theory (DFT) B3LYP/6-311G (d, P) basis set level in order to elucidate the different inhibition efficiencies of these compounds as corrosion inhibitors. The calculated structural parameters correlated to the inhibition efficiency are the frontier molecular orbital energies EHOMO (Highest occupied molecular orbital energy), ELUMO (Lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ), hardness (η), softness (S), the absolute electronegativity (χ), the electrophilicity index (ω) and the fractions of electrons transferred (ΔN) from thione–thiol tautomer molecules to iron. The highest value of EHOMO is -5.30241 (eV) of M1 indicates the better inhibition efficiency than the other inhibitor M2. In our study, the trend for the (ΔEg gap) values follows the order M1>M2, which suggests that inhibitor M1 has the highest reactivity in comparison to M2 and would therefore likely interact strongly with the metal surface. The parameters like hardness (η), Softness (S), dipole moment (μ), electron affinity (EA) ionization potential (IE), electronegativity (χ) and the fraction of electron transferred (ΔN) confirms the inhibition efficiency in the order of M1>M2.
Tappa Vinod Kumar,
Numbury Surendra Babu,
Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT), International Journal of Computational and Theoretical Chemistry.
Vol. 4, No. 1,
2016, pp. 1-6.
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