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A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion

Year 2023, Volume: 44 Issue: 3, 491 - 496, 29.09.2023

Nihat Karakuş , Savaş Kaya

https://doi.org/10.17776/csj.1330590

Abstract

Iron is one of the widely used metals in industry. For that reason, the prevention of the corrosion of such metals via new designed inhibitor systems is among the interest of corrosion scientists. In the present paper, we investigated the corrosion inhibition performance of 2-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (A), 4-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (B), 4-((4-nitrophenoxy) methyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole (C), 4-methyl-7-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy)-2H-chromen-2-one (D) against iron corrosion. For the mentioned inhibitor systems, important reactivity descriptors like frontier orbital energies, chemical potential, electronegativity, hardness, softness, polarizability, dipole moment, back-donation energy, electrophilicity, electroaccepting power and electrodonating power were calculated and discussed. Calculations were repeated using various methods and basis sets in different phases. The chemical reactivities of the inhibitors were predicted in the light of well-known electronic structure rules like Maximum Hardness and Minimum Polarizability Principles. The obtained data showed that the best corrosion inhibitor among them is molecule D while the most stable molecule is molecule C. The theoretical data support the experimental observations.

Keywords

DFT Electronic Structure Corrosion inhibitor Thiazole derivatives

References

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  • [2] Işın D.Ö., Karakuş N., Lgaz H., Kaya S., Chung I.M., Theoretical Insights About Inhibition Efficiencies of Some 8-Hydroxyquinoline Derivatives Against the Corrosion of Mild Steel, Mol. Simul., 46(17) (2020) 1398-1404.
  • [3] Madkour L.H., Kaya S., Obot I.B., Computational, Monte Carlo Simulation and Experimental Studies of Some Arylazotriazoles (AATR) and Their Copper Complexes in Corrosion Inhibition Process, J. Mol. Liquids, 260 (2018) 351-374.
  • [4] Wazzan N.A., Obot I.B., Kaya S., Theoretical Modeling and Molecular Level Insights into the Corrosion Inhibition Activity of 2-Amino-1, 3, 4-Thiadiazole and its 5-Alkyl Derivatives, J. Mol. Liquids, 221 (2016) 579-602.
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  • [6] Belghiti M.E., Benhiba F., Benzbiria N., Lai C.H., Echihi S., Salah M., et al., Performance of Triazole Derivatives as Potential Corrosion Inhibitors for Mild Steel in a Strong Phosphoric Acid Medium: Combining Experimental and Computational (DFT, MDs & QSAR) Approaches, J. Mol. Struct., 1256 (2022) 132515.
  • [7] Abdul-Rida N.A., Sayyah M.H., Jaber Q.A.H., Synthesis, Characterization, Efficiency Evaluation of Some Novel Triazole Derivatives as Acid Corrosion Inhibitors, Int. J. Corros. Scale Inhib., 12(1) (2023) 101-125.
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  • [10] Kaya Y., Erçağ A., Kaya S., Katin K.P., Atilla D., New Mixed‐Ligand Iron (III) Complexes/Containing Thiocarbohydrazones: Preparation, Characterization, and Chemical Reactivity Analysis Through Theoretical Calculations, Appl. Organomet. Chem., 36(7) (2022) e6762.
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  • [13] Gázquez J.L., Cedillo A., Vela A., Electrodonating and Electroaccepting Powers, J. Phys. Chem. A, 111 (10) (2007) 1966-1970.
  • [14] Gómez B., Likhanova N.V., Domínguez-Aguilar M.A., Martínez-Palou R., Vela A., Gázquez J.L., Quantum Chemical Study of the Inhibitive Properties of 2-Pyridyl-Azoles, J. Phys. Chem. B., 110(18) (2006) 8928-8934.
  • [15] Mobin M., Aslam R., Salim R., Kaya S., An Investigation on the Synthesis, Characterization and Anti-Corrosion Properties of Choline Based Ionic Liquids as Novel and Environmentally Friendly Inhibitors for Mild Steel Corrosion in 5% HCl, J. Colloid Interface Sci., 620 (2022) 293-312.
  • [16] Koopmans T., Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen eines Atoms, Physica, 1(1-6) (1934) 104-113.
  • [17] Kaya S., Kaya C., A New Equation for Calculation of Chemical Hardness of Groups and Molecules, Mol. Phys., 113(11) (2015) 1311-1319.
  • [18] Kaya S., Kaya C., Islam N., Maximum Hardness and Minimum Polarizability Principles Through Lattice Energies of Ionic Compounds, Physica B: Condens. Matter, 485 (2016) 60-66.
  • [19] Kandemirli F., Sagdinc S., Theoretical Study of Corrosion Inhibition of Amides and Thiosemicarbazones, Corros. Sci., 49(5) (2007) 2118-2130.
  • [20] Kaya S., Kaya C., A New Equation Based on Ionization Energies and Electron Affinities of Atoms for Calculating of Group Electronegativity, Comput. Theor. Chem., 1052 (2015) 42-46.
  • [21] Kaya S., Banerjee P., Saha S.K., Tüzün B., Kaya C., Theoretical Evaluation of Some Benzotriazole and Phosphono Derivatives as Aluminum Corrosion Inhibitors: DFT and Molecular Dynamics Simulation Approaches, RSC Adv., 6(78) (2016) 74550-74559.

Year 2023, Volume: 44 Issue: 3, 491 - 496, 29.09.2023

Nihat Karakuş , Savaş Kaya

https://doi.org/10.17776/csj.1330590

Abstract

References

  • [1] Erdoğan Ş., Safi Z.S., Kaya S., Işın D.Ö., Guo L., Kaya C., A Computational Study on Corrosion Inhibition Performances of Novel Quinoline Derivatives Against the Corrosion of Iron, J. Mol. Struct., 017 (1134) (2017) 751-761.
  • [2] Işın D.Ö., Karakuş N., Lgaz H., Kaya S., Chung I.M., Theoretical Insights About Inhibition Efficiencies of Some 8-Hydroxyquinoline Derivatives Against the Corrosion of Mild Steel, Mol. Simul., 46(17) (2020) 1398-1404.
  • [3] Madkour L.H., Kaya S., Obot I.B., Computational, Monte Carlo Simulation and Experimental Studies of Some Arylazotriazoles (AATR) and Their Copper Complexes in Corrosion Inhibition Process, J. Mol. Liquids, 260 (2018) 351-374.
  • [4] Wazzan N.A., Obot I.B., Kaya S., Theoretical Modeling and Molecular Level Insights into the Corrosion Inhibition Activity of 2-Amino-1, 3, 4-Thiadiazole and its 5-Alkyl Derivatives, J. Mol. Liquids, 221 (2016) 579-602.
  • [5] Abdelsalam M.M., Bedair M.A., Hassan A.M., Heakal B.H., Younis A., Elbialy Z.I., et al., Green Synthesis, Electrochemical, and DFT Studies on the Corrosion Inhibition of Steel by Some Novel Triazole Schiff Base Derivatives in Hydrochloric Acid Solution, Arabian J. Chem., 15(1) (2022) 103491.
  • [6] Belghiti M.E., Benhiba F., Benzbiria N., Lai C.H., Echihi S., Salah M., et al., Performance of Triazole Derivatives as Potential Corrosion Inhibitors for Mild Steel in a Strong Phosphoric Acid Medium: Combining Experimental and Computational (DFT, MDs & QSAR) Approaches, J. Mol. Struct., 1256 (2022) 132515.
  • [7] Abdul-Rida N.A., Sayyah M.H., Jaber Q.A.H., Synthesis, Characterization, Efficiency Evaluation of Some Novel Triazole Derivatives as Acid Corrosion Inhibitors, Int. J. Corros. Scale Inhib., 12(1) (2023) 101-125.
  • [8] Islam N., Kaya S., (Eds). Conceptual Density Functional Theory and Its Application in the Chemical Domain. CRC Press, (2018).
  • [9] Bolayır G., Soygun K., Avşar M.K., Boztuğ A., Kaya S., Katin K.P., Effect of Hemp Fiber Addition on Mechanical Properties of Acrylic Resin: Coupled Experimental and Theoretical Study, Fibers Polym., 23(8) (2022) 2271-2278.
  • [10] Kaya Y., Erçağ A., Kaya S., Katin K.P., Atilla D., New Mixed‐Ligand Iron (III) Complexes/Containing Thiocarbohydrazones: Preparation, Characterization, and Chemical Reactivity Analysis Through Theoretical Calculations, Appl. Organomet. Chem., 36(7) (2022) e6762.
  • [11] Parr R.G., Szentpály L.V., Liu S., Electrophilicity Index, J. Am. Chem. Soc., 121(9) (1999) 1922-1924.
  • [12] von Szentpály L., Kaya S., Karakuş N., Why and When is Electrophilicity Minimized? New Theorems and Guiding Rules, J. Phys. Chem. A, 124(51) (2020) 10897-10908.
  • [13] Gázquez J.L., Cedillo A., Vela A., Electrodonating and Electroaccepting Powers, J. Phys. Chem. A, 111 (10) (2007) 1966-1970.
  • [14] Gómez B., Likhanova N.V., Domínguez-Aguilar M.A., Martínez-Palou R., Vela A., Gázquez J.L., Quantum Chemical Study of the Inhibitive Properties of 2-Pyridyl-Azoles, J. Phys. Chem. B., 110(18) (2006) 8928-8934.
  • [15] Mobin M., Aslam R., Salim R., Kaya S., An Investigation on the Synthesis, Characterization and Anti-Corrosion Properties of Choline Based Ionic Liquids as Novel and Environmentally Friendly Inhibitors for Mild Steel Corrosion in 5% HCl, J. Colloid Interface Sci., 620 (2022) 293-312.
  • [16] Koopmans T., Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen eines Atoms, Physica, 1(1-6) (1934) 104-113.
  • [17] Kaya S., Kaya C., A New Equation for Calculation of Chemical Hardness of Groups and Molecules, Mol. Phys., 113(11) (2015) 1311-1319.
  • [18] Kaya S., Kaya C., Islam N., Maximum Hardness and Minimum Polarizability Principles Through Lattice Energies of Ionic Compounds, Physica B: Condens. Matter, 485 (2016) 60-66.
  • [19] Kandemirli F., Sagdinc S., Theoretical Study of Corrosion Inhibition of Amides and Thiosemicarbazones, Corros. Sci., 49(5) (2007) 2118-2130.
  • [20] Kaya S., Kaya C., A New Equation Based on Ionization Energies and Electron Affinities of Atoms for Calculating of Group Electronegativity, Comput. Theor. Chem., 1052 (2015) 42-46.
  • [21] Kaya S., Banerjee P., Saha S.K., Tüzün B., Kaya C., Theoretical Evaluation of Some Benzotriazole and Phosphono Derivatives as Aluminum Corrosion Inhibitors: DFT and Molecular Dynamics Simulation Approaches, RSC Adv., 6(78) (2016) 74550-74559.
There are 21 citations in total.

Details

Primary Language English
Subjects Physical Organic Chemistry
Journal Section Natural Sciences
Authors

Nihat Karakuş 0000-0001-6223-7669

Savaş Kaya 0000-0002-0765-9751

Publication Date September 29, 2023
Submission Date July 20, 2023
Acceptance Date September 21, 2023
Published in Issue Year 2023Volume: 44 Issue: 3

Cite

APA Karakuş, N., & Kaya, S. (2023). A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. Cumhuriyet Science Journal, 44(3), 491-496. https://doi.org/10.17776/csj.1330590
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