Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)

Tappa Vinod Kumar; John Makangara; C. Laxmikanth; Numbury Surendra Babu

doi:doi:10.11648/j.ijctc.20160401.11

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Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)

Tappa Vinod Kumar, John Makangara, C. Laxmikanth, Numbury Surendra Babu

Published in International Journal of Computational and Theoretical Chemistry (Volume 4, Issue 1)

Received: 2 June 2016 Accepted: 16 June 2016 Published: 15 July 2016

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Abstract

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 E_HOMO (Highest occupied molecular orbital energy), E_LUMO (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 (ΔE_g 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.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 4, Issue 1)
DOI	10.11648/j.ijctc.20160401.11
Page(s)	1-6
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2016. Published by Science Publishing Group

Keywords

2-Mercapto-1-Methylimidazole, Thione–Thiol Tautomers, Molecular Descriptors, HOMO-LUMO Energies and Density Functional Theory Method

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Tappa Vinod Kumar, John Makangara, C. Laxmikanth, Numbury Surendra Babu. (2016). 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, 4(1), 1-6. https://doi.org/10.11648/j.ijctc.20160401.11

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ACS Style

Tappa Vinod Kumar; John Makangara; C. Laxmikanth; Numbury Surendra Babu. Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT). Int. J. Comput. Theor. Chem. 2016, 4(1), 1-6. doi: 10.11648/j.ijctc.20160401.11

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AMA Style

Tappa Vinod Kumar, John Makangara, C. Laxmikanth, Numbury Surendra Babu. Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT). Int J Comput Theor Chem. 2016;4(1):1-6. doi: 10.11648/j.ijctc.20160401.11

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@article{10.11648/j.ijctc.20160401.11,
  author = {Tappa Vinod Kumar and John Makangara and C. Laxmikanth and Numbury Surendra Babu},
  title = {Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {4},
  number = {1},
  pages = {1-6},
  doi = {10.11648/j.ijctc.20160401.11},
  url = {https://doi.org/10.11648/j.ijctc.20160401.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20160401.11},
  abstract = {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.},
 year = {2016}
}

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TY  - JOUR
T1  - Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)
AU  - Tappa Vinod Kumar
AU  - John Makangara
AU  - C. Laxmikanth
AU  - Numbury Surendra Babu
Y1  - 2016/07/15
PY  - 2016
N1  - https://doi.org/10.11648/j.ijctc.20160401.11
DO  - 10.11648/j.ijctc.20160401.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 1
EP  - 6
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20160401.11
AB  - 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.
VL  - 4
IS  - 1
ER  -

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Author Information

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

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Tappa Vinod Kumar, John Makangara, C. Laxmikanth, Numbury Surendra Babu. (2016). 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, 4(1), 1-6. https://doi.org/10.11648/j.ijctc.20160401.11

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Tappa Vinod Kumar; John Makangara; C. Laxmikanth; Numbury Surendra Babu. Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT). Int. J. Comput. Theor. Chem. 2016, 4(1), 1-6. doi: 10.11648/j.ijctc.20160401.11

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AMA Style

Tappa Vinod Kumar, John Makangara, C. Laxmikanth, Numbury Surendra Babu. Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT). Int J Comput Theor Chem. 2016;4(1):1-6. doi: 10.11648/j.ijctc.20160401.11

Copy | Download

@article{10.11648/j.ijctc.20160401.11,
  author = {Tappa Vinod Kumar and John Makangara and C. Laxmikanth and Numbury Surendra Babu},
  title = {Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {4},
  number = {1},
  pages = {1-6},
  doi = {10.11648/j.ijctc.20160401.11},
  url = {https://doi.org/10.11648/j.ijctc.20160401.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20160401.11},
  abstract = {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.},
 year = {2016}
}

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TY  - JOUR
T1  - Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)
AU  - Tappa Vinod Kumar
AU  - John Makangara
AU  - C. Laxmikanth
AU  - Numbury Surendra Babu
Y1  - 2016/07/15
PY  - 2016
N1  - https://doi.org/10.11648/j.ijctc.20160401.11
DO  - 10.11648/j.ijctc.20160401.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 1
EP  - 6
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20160401.11
AB  - 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.
VL  - 4
IS  - 1
ER  -

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