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Year 2022, Volume: 35 Issue: 2, 434 - 444, 01.06.2022
https://doi.org/10.35378/gujs.888303

Abstract

References

  • [1] Rokade, Y. and Sayyed, R., "Naphthalene derivatives: A new range of antimicrobials with high therapeutic value", Rasayan Journal of Chemistry, 2(4): 972-980, (2009).
  • [2] Ersan, R. H., Yuksel, A., Ertan-Bolelli,, T., Dogen, A., Burmaoglu S. and Algul, O., "One-pot synthesis of novel benzimidazoles with a naphthalene moiety as antimicrobial agents and molecular docking studies", Journal of the Chinese Chemical Society, 68(2): 374-383, (2021).
  • [3] Wilson, C. O., Gisvold, O., Block, J. H. and Beale, J. M., Wilson and Gisvold's textbook of organic medicinal and pharmaceutical chemistry/edited by John H. Block, John M. Beale Jr., (2004).
  • [4] Doerge, R. F., Wilson and Gisvold's textbook of organic, medicinal and pharmaceutical chemistry, Lippincott, 8th edition, (1982).
  • [5] Sikkema, J., and de Bont, J., "Metabolism of tetralin (1, 2, 3, 4-tetrahydronaphthalene) in Corynebacterium sp. strain C125", Applied and Environmental Microbiology, 59(2): 567-572, (1993).
  • [6] Strawinski, R. and Stone, R., "The utilization of hydrocarbons by bacteria", Journal of Bacteriology, 40: 461-462, (1940).
  • [7] Jamison, V., Raymond, R. and Hudson, J., "Hydrocarbon cooxidation by Nocardia corallina strain V-49", Developments in Industrial Microbiology, 12: 99-105, (1971).
  • [8] Musa, A. Y., Jalgham, R. T. and Mohamad, A. B., "Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl", Corrosion Science, 56: 176-183, (2012).
  • [9] Revie, R. W., Corrosion and corrosion control: an introduction to corrosion science and engineering, 4th Edition, John Wiley & Sons, New Jersey, (2008).
  • [10] Eddy, N. O. and Ita, B. I., "QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl", Journal of Molecular Modeling, 17(2): 359-376, (2011).
  • [11] Issa, R. M., Awad, M. K. and Atlam, F. M., "Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils", Applied Surface Science, 255(5): 2433-2441, (2008).
  • [12] Singh, A. K. and Quraishi, M., "The effect of some bis-thiadiazole derivatives on the corrosion of mild steel in hydrochloric acid", Corrosion Science, 52(4): 1373-1385, (2010).
  • [13] Tang, Y.M. Chen, Y., Yang, W. Z., Liu, Y., Yin, X.S. and Wang, J.T., "Electrochemical and theoretical studies of thienyl-substituted amino triazoles on corrosion inhibition of copper in 0.5 MH 2 SO 4", Journal of Applied Electrochemistry, 38(11): 1553-1559, (2008).
  • [14] Gece G., and Bilgiç S., "Quantum chemical study of some cyclic nitrogen compounds as corrosion inhibitors of steel in NaCl media", Corrosion Science, 51(8): 1876-1878, (2009).
  • [15] Bereket, G., Hür, E. and Öğretir, C., "Quantum chemical studies on some imidazole derivatives as corrosion inhibitors for iron in acidic medium", Journal of Molecular Structure: Theochem, 578(1-3): 79-88, (2002).
  • [16] Zhang, S., Lei, W., Xia, M. and Wang, F., "QSAR study on N-containing corrosion inhibitors: quantum chemical approach assisted by topological index", Journal of Molecular Structure: Theochem, 732(1-3): 173-182, (2005).
  • [17] Dennington, R., Keith, T. and Millam, J. G., "Version 5", Semichem Inc.: Shawnee Mission, KS, USA, (2009).
  • [18] Rebaz, O., Koparir, P., Ahmed, L. and Koparir, M., "Computational determination the reactivity of salbutamol and propranolol drugs", Turkish Computational and Theoretical Chemistry, 4(2): 67-75, (2020).
  • [19] Foresman, J. and Frish, E., "Exploring chemistry", Gaussian Inc., Pittsburg, USA, (1996).
  • [20] Ahmed, L. and Rebaz, O., "Spectroscopic properties of Vitamin C: A theoretical work", Cumhuriyet Science Journal, 41(4): 916-928, (2020).
  • [21] Ahmed, L. and Rebaz, O., "A theoretical study on Dopamine molecule", Journal of Physical Chemistry and Functional Materials, 2(2): 66-72, (2019).
  • [22] İbişoğlu, H., Atilla, D., Tümay, S. O., Şenocak,, A., Duygulu, E. and Yuksel, F., "New cyclotriphosphazene ligand containing imidazole rings and its one-dimensional copper (II) coordination polymer", Journal of Molecular Structure, 1208: 127888, (2020).
  • [23] Pearson, R. G., "Absolute electronegativity and hardness: application to inorganic chemistry", Inorganic Chemistry, 27(4): 734-740, (1988).
  • [24] Aydogmus, Z., Aslan, S. S., Yildiz, G. and Senocak, A., "Differential Pulse Voltammetric Determination of Anticancer Drug Regorafenib at a Carbon Paste Electrode: Electrochemical Study and Density Functional Theory Computations", Journal of Analytical Chemistry, 75(5): 691-700, (2020).
  • [25] Becke, A. D., "Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing", The Journal of Chemical Physics, 104(3): 1040-1046, (1996).
  • [26] Plakhutin, B. N. and Davidson, E. R., "Koopmans’ Theorem in the Restricted Open-Shell Hartree− Fock Method. 1. A Variational Approach", The Journal of Physical Chemistry A, 113(45): 12386-12395, (2009).
  • [27] Koopmans, T., "Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms", Physica, 1(1-6): 104-113, (1934).
  • [28] Jesudason, E. P., Sridhar, S., Malar, E. P., Shanmugapandiyan, P., Inayathullah, M., Arul, V., Selvaraj, D. and Jayakumar, R., "Synthesis, pharmacological screening, quantum chemical and in vitro permeability studies of N-Mannich bases of benzimidazoles through bovine cornea", European Journal of Medicinal Chemistry, 44(5): 2307-2312, (2009).
  • [29] Gökce, H., and Bahceli, S., "A study on quantum chemical calculations of 3-, 4-nitrobenzaldehyde oximes", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79(5): 1783-1793, (2011).
  • [30] Arivazhagan, M. and Subhasini, V., "Quantum chemical studies on structure of 2-amino-5-nitropyrimidine", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 91: 402-410, (2012).
  • [31] Kiyooka, S. I., Kaneno, D. and Fujiyama, R., "Parr’s index to describe both electrophilicity and nucleophilicity", Tetrahedron Letters, 54(4): 339-342, (2013).
  • [32] Chen, S., He, B., Liu, Y., Wang, Y. and Zhu, J., "Quantum chemical study of some benzimidazole and its derivatives as corrosion ınhibitors of steel in HCl solution", International Journal of Electrochemical Science, 9: 5400-5408, (2014).
  • [33] El Adnani, Z., Mcharfi, M., Sfaira, M., Benzakour, M., Benjelloun, A. and Touhami, M. E., "DFT theoretical study of 7-R-3methylquinoxalin-2 (1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid", Corrosion Science, 68: 223-230, (2013).
  • [34] Fujioka, E., Nishihara, H. and Aramaki, K., "The inhibition of pit nucleation and growth on the passive surface of iron in a borate buffer solution containing Cl− by oxidizing inhibitors", Corrosion Science, 38(11): 1915-1933, (1996).
  • [35] Koch, E. C., "Acid‐Base Interactions in Energetic Materials: I. The Hard and Soft Acids and Bases (HSAB) Principle–Insights to Reactivity and Sensitivity of Energetic Materials", Propellants, Explosives, Pyrotechnics: An International Journal Dealing with Scientific and Technological Aspects of Energetic Materials, 30(1): 5-16, (2005).
  • [36] Alexander, D. and Moccari, A., "Evaluation of corrosion inhibitors for component cooling water systems", Corrosion, 49(11): 921-928, (1993).

Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin

Year 2022, Volume: 35 Issue: 2, 434 - 444, 01.06.2022
https://doi.org/10.35378/gujs.888303

Abstract

Quantum mechanical methods were used to investigate the corrosion inhibitor activities of tetraline and naphthalene compounds. In this study, some parameters were estimated, including, the energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest occupied molecular orbital (ELUMO), the energy bandgap (ΔE = ELUMO - EHOMO), and the dipole moment (μ). The aforementioned parameters give information about the corrosion efficiency of organic compounds. Furthermore, the density functional theory (DFT) was handled to determine the geometry of the molecules and electronic characteristics of the compounds. B3LYP/6-31G (d, p) was utilized to determine physical parameters such as hardness (ɳ), softness (σ), and electronegativity (χ). We also evaluated quantum chemistry characteristics including the fraction of electrons transported (ΔN) between the iron surface and our title compounds. This study also discusses which parameters have a significant linear relationship with inhibitory performance. The findings suggest that the behavior of organic-based corrosion inhibitors is correlated with the effectiveness of good corrosion inhibitors and the quantum chemical parameters measured from this process. As a result, the behavior of corrosion inhibitors can be determined without the need for an experiment.

References

  • [1] Rokade, Y. and Sayyed, R., "Naphthalene derivatives: A new range of antimicrobials with high therapeutic value", Rasayan Journal of Chemistry, 2(4): 972-980, (2009).
  • [2] Ersan, R. H., Yuksel, A., Ertan-Bolelli,, T., Dogen, A., Burmaoglu S. and Algul, O., "One-pot synthesis of novel benzimidazoles with a naphthalene moiety as antimicrobial agents and molecular docking studies", Journal of the Chinese Chemical Society, 68(2): 374-383, (2021).
  • [3] Wilson, C. O., Gisvold, O., Block, J. H. and Beale, J. M., Wilson and Gisvold's textbook of organic medicinal and pharmaceutical chemistry/edited by John H. Block, John M. Beale Jr., (2004).
  • [4] Doerge, R. F., Wilson and Gisvold's textbook of organic, medicinal and pharmaceutical chemistry, Lippincott, 8th edition, (1982).
  • [5] Sikkema, J., and de Bont, J., "Metabolism of tetralin (1, 2, 3, 4-tetrahydronaphthalene) in Corynebacterium sp. strain C125", Applied and Environmental Microbiology, 59(2): 567-572, (1993).
  • [6] Strawinski, R. and Stone, R., "The utilization of hydrocarbons by bacteria", Journal of Bacteriology, 40: 461-462, (1940).
  • [7] Jamison, V., Raymond, R. and Hudson, J., "Hydrocarbon cooxidation by Nocardia corallina strain V-49", Developments in Industrial Microbiology, 12: 99-105, (1971).
  • [8] Musa, A. Y., Jalgham, R. T. and Mohamad, A. B., "Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl", Corrosion Science, 56: 176-183, (2012).
  • [9] Revie, R. W., Corrosion and corrosion control: an introduction to corrosion science and engineering, 4th Edition, John Wiley & Sons, New Jersey, (2008).
  • [10] Eddy, N. O. and Ita, B. I., "QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl", Journal of Molecular Modeling, 17(2): 359-376, (2011).
  • [11] Issa, R. M., Awad, M. K. and Atlam, F. M., "Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils", Applied Surface Science, 255(5): 2433-2441, (2008).
  • [12] Singh, A. K. and Quraishi, M., "The effect of some bis-thiadiazole derivatives on the corrosion of mild steel in hydrochloric acid", Corrosion Science, 52(4): 1373-1385, (2010).
  • [13] Tang, Y.M. Chen, Y., Yang, W. Z., Liu, Y., Yin, X.S. and Wang, J.T., "Electrochemical and theoretical studies of thienyl-substituted amino triazoles on corrosion inhibition of copper in 0.5 MH 2 SO 4", Journal of Applied Electrochemistry, 38(11): 1553-1559, (2008).
  • [14] Gece G., and Bilgiç S., "Quantum chemical study of some cyclic nitrogen compounds as corrosion inhibitors of steel in NaCl media", Corrosion Science, 51(8): 1876-1878, (2009).
  • [15] Bereket, G., Hür, E. and Öğretir, C., "Quantum chemical studies on some imidazole derivatives as corrosion inhibitors for iron in acidic medium", Journal of Molecular Structure: Theochem, 578(1-3): 79-88, (2002).
  • [16] Zhang, S., Lei, W., Xia, M. and Wang, F., "QSAR study on N-containing corrosion inhibitors: quantum chemical approach assisted by topological index", Journal of Molecular Structure: Theochem, 732(1-3): 173-182, (2005).
  • [17] Dennington, R., Keith, T. and Millam, J. G., "Version 5", Semichem Inc.: Shawnee Mission, KS, USA, (2009).
  • [18] Rebaz, O., Koparir, P., Ahmed, L. and Koparir, M., "Computational determination the reactivity of salbutamol and propranolol drugs", Turkish Computational and Theoretical Chemistry, 4(2): 67-75, (2020).
  • [19] Foresman, J. and Frish, E., "Exploring chemistry", Gaussian Inc., Pittsburg, USA, (1996).
  • [20] Ahmed, L. and Rebaz, O., "Spectroscopic properties of Vitamin C: A theoretical work", Cumhuriyet Science Journal, 41(4): 916-928, (2020).
  • [21] Ahmed, L. and Rebaz, O., "A theoretical study on Dopamine molecule", Journal of Physical Chemistry and Functional Materials, 2(2): 66-72, (2019).
  • [22] İbişoğlu, H., Atilla, D., Tümay, S. O., Şenocak,, A., Duygulu, E. and Yuksel, F., "New cyclotriphosphazene ligand containing imidazole rings and its one-dimensional copper (II) coordination polymer", Journal of Molecular Structure, 1208: 127888, (2020).
  • [23] Pearson, R. G., "Absolute electronegativity and hardness: application to inorganic chemistry", Inorganic Chemistry, 27(4): 734-740, (1988).
  • [24] Aydogmus, Z., Aslan, S. S., Yildiz, G. and Senocak, A., "Differential Pulse Voltammetric Determination of Anticancer Drug Regorafenib at a Carbon Paste Electrode: Electrochemical Study and Density Functional Theory Computations", Journal of Analytical Chemistry, 75(5): 691-700, (2020).
  • [25] Becke, A. D., "Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing", The Journal of Chemical Physics, 104(3): 1040-1046, (1996).
  • [26] Plakhutin, B. N. and Davidson, E. R., "Koopmans’ Theorem in the Restricted Open-Shell Hartree− Fock Method. 1. A Variational Approach", The Journal of Physical Chemistry A, 113(45): 12386-12395, (2009).
  • [27] Koopmans, T., "Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms", Physica, 1(1-6): 104-113, (1934).
  • [28] Jesudason, E. P., Sridhar, S., Malar, E. P., Shanmugapandiyan, P., Inayathullah, M., Arul, V., Selvaraj, D. and Jayakumar, R., "Synthesis, pharmacological screening, quantum chemical and in vitro permeability studies of N-Mannich bases of benzimidazoles through bovine cornea", European Journal of Medicinal Chemistry, 44(5): 2307-2312, (2009).
  • [29] Gökce, H., and Bahceli, S., "A study on quantum chemical calculations of 3-, 4-nitrobenzaldehyde oximes", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79(5): 1783-1793, (2011).
  • [30] Arivazhagan, M. and Subhasini, V., "Quantum chemical studies on structure of 2-amino-5-nitropyrimidine", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 91: 402-410, (2012).
  • [31] Kiyooka, S. I., Kaneno, D. and Fujiyama, R., "Parr’s index to describe both electrophilicity and nucleophilicity", Tetrahedron Letters, 54(4): 339-342, (2013).
  • [32] Chen, S., He, B., Liu, Y., Wang, Y. and Zhu, J., "Quantum chemical study of some benzimidazole and its derivatives as corrosion ınhibitors of steel in HCl solution", International Journal of Electrochemical Science, 9: 5400-5408, (2014).
  • [33] El Adnani, Z., Mcharfi, M., Sfaira, M., Benzakour, M., Benjelloun, A. and Touhami, M. E., "DFT theoretical study of 7-R-3methylquinoxalin-2 (1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid", Corrosion Science, 68: 223-230, (2013).
  • [34] Fujioka, E., Nishihara, H. and Aramaki, K., "The inhibition of pit nucleation and growth on the passive surface of iron in a borate buffer solution containing Cl− by oxidizing inhibitors", Corrosion Science, 38(11): 1915-1933, (1996).
  • [35] Koch, E. C., "Acid‐Base Interactions in Energetic Materials: I. The Hard and Soft Acids and Bases (HSAB) Principle–Insights to Reactivity and Sensitivity of Energetic Materials", Propellants, Explosives, Pyrotechnics: An International Journal Dealing with Scientific and Technological Aspects of Energetic Materials, 30(1): 5-16, (2005).
  • [36] Alexander, D. and Moccari, A., "Evaluation of corrosion inhibitors for component cooling water systems", Corrosion, 49(11): 921-928, (1993).
There are 36 citations in total.

Details

Primary Language English
Subjects Engineering
Journal Section Chemistry
Authors

Rebaz Omer 0000-0002-3774-6071

Pelin Koparır 0000-0002-3981-9748

Ibrahim Qader 0000-0003-1167-3799

Lana Ahmed 0000-0003-2181-1972

Publication Date June 1, 2022
Published in Issue Year 2022 Volume: 35 Issue: 2

Cite

APA Omer, R., Koparır, P., Qader, I., Ahmed, L. (2022). Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin. Gazi University Journal of Science, 35(2), 434-444. https://doi.org/10.35378/gujs.888303
AMA Omer R, Koparır P, Qader I, Ahmed L. Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin. Gazi University Journal of Science. June 2022;35(2):434-444. doi:10.35378/gujs.888303
Chicago Omer, Rebaz, Pelin Koparır, Ibrahim Qader, and Lana Ahmed. “Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin”. Gazi University Journal of Science 35, no. 2 (June 2022): 434-44. https://doi.org/10.35378/gujs.888303.
EndNote Omer R, Koparır P, Qader I, Ahmed L (June 1, 2022) Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin. Gazi University Journal of Science 35 2 434–444.
IEEE R. Omer, P. Koparır, I. Qader, and L. Ahmed, “Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin”, Gazi University Journal of Science, vol. 35, no. 2, pp. 434–444, 2022, doi: 10.35378/gujs.888303.
ISNAD Omer, Rebaz et al. “Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin”. Gazi University Journal of Science 35/2 (June 2022), 434-444. https://doi.org/10.35378/gujs.888303.
JAMA Omer R, Koparır P, Qader I, Ahmed L. Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin. Gazi University Journal of Science. 2022;35:434–444.
MLA Omer, Rebaz et al. “Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin”. Gazi University Journal of Science, vol. 35, no. 2, 2022, pp. 434-4, doi:10.35378/gujs.888303.
Vancouver Omer R, Koparır P, Qader I, Ahmed L. Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin. Gazi University Journal of Science. 2022;35(2):434-4.