Understanding Inhibition of Steel Corrosion by Some Potent Triazole Derivatives of Pyrimidine through Density Functional Theory and Molecular Dynamics Simulation Studies

Year 2019, Volume: 6 Issue: 3, 451 - 462, 20.10.2019

Abdullahi Bello , Adamu Uzairu Gideon Adamu Shallangwa

https://doi.org/10.18596/jotcsa.446084

Cited By: 8

Abstract

Density Functional Theory (DFT) calculation at B3LYP level of theory and 6-31G* basis set was applied on some triazole derivatives of pyrimidine which led to the optimization of their structures, generation of electronic and other important Quantum chemical descriptors such as the energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest unoccupied molecular orbital (ELUMO), energy band gap (ΔE), Dipole Moment (μ), chemical hardness (η), chemical softness (σ), global electronegativity() and number of transferred electrons () using SPARTAN’14 Software. The obtained results shows a good correlation between the chemical structures of the inhibitors and their experimental inhibition efficiencies (%IEs). The ranking of these efficiencies (%IEs) nicely matched with the order of a good number of the generated descriptors but with a varying degree of correlation as majority of the descriptors indicates that I-4 is the best inhibitor among the data set. Furthermore, molecular dynamic (MD) simulations were carried out to search the best adsorption configuration of the inhibitor on the steel (1 1 0) surface using Material Studio 8.0. The obtained results of MD simulations suggest that the interaction was as a results of the chemical adsorption on the steel surface, since the binding energy > 100 Kcalmol-1 for all the inhibitors and the best adsorption energy was found to be -488.07 Kcalmol-1 (I-4). This observation are in good agreement with the DFT results and the experiment findings. Thus; this study provides a valuable approach and new direction to novel steel corrosion inhibitor discovery.

Keywords

DFT

Thanks

Ahmadu Bello University, Zaria

References

• 1. Szklarska-Smialowska Z, ZS-Smialowska. Pitting and crevice corrosion: NACE International Houston, TX; 2005.
• 2. Singh P, Ebenso EE, Olasunkanmi LO, Obot I, Quraishi M. Electrochemical, theoretical, and surface morphological studies of corrosion inhibition effect of green naphthyridine derivatives on mild steel in hydrochloric acid. The Journal of Physical Chemistry C. 2016;120(6):3408-19.
• 3. Obot IB. Recent advances in computational design of organic materials for corrosion protection of steel in aqueous media. Developments in corrosion protection: InTech; 2014.
• 4. Al Hashem A. Corrosion in the Gulf Cooperation Council (GCC) states: statistics and figures. proceedings of the Corrosion UAE, Abu Dhabi, UAE. 2011.
• 5. Nwankwo HU, Ateba CN, Olasunkanmi LO, Adekunle AS, Isabirye DA, Onwudiwe DC, et al. Synthesis, characterization, antimicrobial studies and corrosion inhibition potential of 1, 8-dimethyl-1, 3, 6, 8, 10, 13-hexaazacyclotetradecane: experimental and quantum chemical studies. Materials. 2016;9(2):107.
• 6. Usmana B, MOHAMMED AS, Umarb A. QUANTUM CHEMICAL EVALUATION ON CORROSION INHIBTION PERFORMANCE OF BALANITIN-7 ON MILD STEEL IN 1M HYDROCHLORIC ACID SOLUTION. Applied Journal of Environmental Engineering Science.4(3):4-3 (2018) 380-386.
• 7. Murulana LC, Singh AK, Shukla SK, Kabanda MM, Ebenso EE. Experimental and quantum chemical studies of some bis (trifluoromethyl-sulfonyl) imide imidazolium-based ionic liquids as corrosion inhibitors for mild steel in hydrochloric acid solution. Industrial & Engineering Chemistry Research. 2012;51(40):13282-99.
• 8. Zhao H, Zhang X, Ji L, Hu H, Li Q. Quantitative structure–activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design. Corrosion Science. 2014;83:261-71.
• 9. Zhang D-Q, Cai Q-R, He X-M, Gao L-X, Zhou G-D. Inhibition effect of some amino acids on copper corrosion in HCl solution. Materials Chemistry and Physics. 2008;112(2):353-8.
• 10. Amin MA, Ibrahim MM. Corrosion and corrosion control of mild steel in concentrated H2SO4 solutions by a newly synthesized glycine derivative. Corrosion Science. 2011;53(3):873-85.
• 11. Wazzan NA, Obot I, 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. Journal of Molecular Liquids. 2016;221:579-602.
• 12. Usman B, Jimoh I, Umar BA. THEORETICAL STUDY OF 2-(3, 4-DIHYDROXYPHENYL) CHROMAN-3, 5, 7-TRIOL ON CORROSION INHIBITION OF MILD STEEL IN ACIDIC MEDIUM. Applied Journal of Environmental Engineering Science.5(1):5-1 (2019) 66-74.
• 13. Atalay Y, Yakuphanoglu F, Sekerci M, Avcı D, Başoğlu A. Theoretical studies of molecular structure and vibrational spectra of 2-amino-5-phenyl-1, 3, 4-thiadiazole. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2006;64(1):68-72.
• 14. Ebenso EE, Arslan T, Kandemirli F, Caner N, Love I. Quantum chemical studies of some rhodanine azosulpha drugs as corrosion inhibitors for mild steel in acidic medium. International Journal of Quantum Chemistry. 2010;110(5):1003-18.
• 15. Saha SK, Banerjee P. A theoretical approach to understand the inhibition mechanism of steel corrosion with two aminobenzonitrile inhibitors. RSC Advances. 2015;5(87):71120-30.
• 16. González-Olvera R, Espinoza-Vázquez A, Negrón-Silva GE, Palomar-Pardavé ME, Romero-Romo MA, Santillan R. Multicomponent click synthesis of new 1, 2, 3-triazole derivatives of pyrimidine nucleobases: Promising acidic corrosion inhibitors for steel. Molecules. 2013;18(12):15064-79.
• 17. Viswanadhan VN, Ghose AK, Revankar GR, Robins RK. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics. Journal of chemical information and computer sciences. 1989;29(3):163-72.
• 18. Arthur DE, Uzairu A, Mamza P, Abechi E, Shallangwa G. QSAR MODELLING OF SOME ANTICANCER PGI50 ACTIVITY ON HL-60 CELL LINES. Albanian Journal of Pharmaceutical Sciences. 2016;3(1):4-9.
• 19. Musa AY, Jalgham RT, Mohamad AB. Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl. Corrosion Science. 2012;56:176-83.
• 20. Khaled K. Molecular simulation, quantum chemical calculations and electrochemical studies for inhibition of mild steel by triazoles. Electrochimica Acta. 2008;53(9):3484-92.
• 21. Nwankwo HU, Olasunkanmi LO, Ebenso EE. Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives. Scientific reports. 2017;7(1):2436.
• 22. Bereket G, Öğretir C, Özşahin Ç. Quantum chemical studies on the inhibition efficiencies of some piperazine derivatives for the corrosion of steel in acidic medium. Journal of Molecular Structure: THEOCHEM. 2003;663(1-3):39-46.
• 23. Bello A, Uzairu A, Shallangwa G. MOLECULAR MODELLING AND DYNAMIC SIMULATION OF CORROSION INHIBITORS ON STEEL IN ACIDIC MEDIUM.
• 24. Ebenso EE, Khaled K, Shukla SK, Singh AK, Eddy N, Saracoglu M, et al. Quantum chemical investigations on quinoline derivatives as effective corrosion inhibitors for mild steel in acidic medium. 2012.
• 25. Abdallah M, Atwa S, Salem M, Fouda A. Synergistic effect of some halide ions on the inhibition of zinc corrosion in hydrochloric acid by tetrahydro carbazole derivatives compounds. Int J Electrochem Sci. 2013;8:10001-21.
• 26. Verma C, Olasunkanmi LO, Ebenso EE, Quraishi MA, Obot IB. Adsorption behavior of glucosamine-based, pyrimidine-fused heterocycles as green corrosion inhibitors for mild steel: experimental and theoretical studies. The Journal of Physical Chemistry C. 2016;120(21):11598-611.
• 27. Wazzan NA. DFT calculations of thiosemicarbazide, arylisothiocynates, and 1-aryl-2, 5-dithiohydrazodicarbonamides as corrosion inhibitors of copper in an aqueous chloride solution. Journal of Industrial and Engineering Chemistry. 2015;26:291-308.
• 28. Akalezi CO, Enenebaku CK, Oguzie EE. Application of aqueous extracts of coffee senna for control of mild steel corrosion in acidic environments. International Journal of Industrial Chemistry. 2012;3(1):13.
• 29. Shi W, Xia M, Lei W, Wang F. Molecular dynamics study of polyether polyamino methylene phosphonates as an inhibitor of anhydrite crystal. Desalination. 2013;322:137-43.
• 30. Zeng J, Zhang J, Gong X. Molecular dynamics simulation of interaction between benzotriazoles and cuprous oxide crystal. Computational and Theoretical Chemistry. 2011;963(1):110-4.