Esvet AKBAŞ, Murat OKAY, Erdem ERGAN, Begüm Çağla AKBAŞ

Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion

Corrosion of metallic structures is a serious problem in most industries worldwide. This problem can be controlled by the addition of chemicals capable of adsorption onto the metal surface. The metal can be isolated from the corrosive environment. These chemicals are often selected from groups containing free electron pairs and / or π electrons, which are rich in functional groups. In this study, electronic structures Highest Molecular Orbital (HOMO), Lowest Occupied Molecular Orbital (LUMO), MEP, energy gap (ΔE), ionization potential (I), electron affinity (A), chemical structure of pyrimidine derivative compounds containing unpaired electron pairs, π electrons, functional groups such as N, O and S hardness and softness (S), general electrophilic index (ω), transmitted electron fraction index (ΔN) and recovery (backEback-donation) properties of quantum chemical calculation methods to investigate the properties of the selected compounds in this direction and adsorbed to the surface with the quantum chemical calculation methods. The aim of this study is to determine the efficiency of synthesized compounds as anti-corrosion materials and to provide new gains to the industry in this sense.

Keywords:

DFT, Corrosion, Quantum chemical studies., Pyrimidine,

PDF

___

1. Lagrene, M.; Mernari, B.; Bouanis, M.; Traisnel, M. and Bentiss, F. Corrosion Sci. 2002, 44, 573.
2. Yurt, A.; Ulutas, S. and Dal, H. App. Surface Sci. 2006, 253, 919.
3. Şafak, S.; Duran, B.; Yurt, A. and Tűrkoğlu, G. Corrosion Sci. 2012, 54, 25.
4. Shahabi, S.; Norouzi, P. and Ganjali, M. R. Int. J. Electrochem Sci. 2015, 10, 2646.
5. Abd El-Maksoud, S.A. Appl. Surf. Sci., 2003, 206, 129-133.
6. Lopez-Sesenes, R.; Gonzalez-Rodriguez, J.G.; Casales, M.; Martinez, L.; Sanchez-Ghenno, J.C. Int. J. Electrochem. Sci., 2011, 6, 1772-1784.
7. Aljourani, J.; Golozar, M.A.; Raeissi, K. Mater. Chem. Phys. 2010, 121 (1,2), 320-325.
8. Abboud, Y.; Abourriche, A.; Saffaj, T.; Berrada, M.; Charrouf, M.; Bennamara, A.; Al Himidi, N.; Abd El-Maksoud, S.A.; Fouda, A.S. Mater. Chem. Phys., 2005, 93, 84.
9. Awad, H.S.; Gawad, S.A. AntiCorros. Method Mater., 2005, 52, 328.
10. Chetouani, A.; Aouniti, A.; Hammouti, B.; Benchat, N.; Benhadda. T.; Kertit, S. Corros. Sci., 2003, 45, 1675- 1684.
11. Loto , R. T.; Loto, C. A.; Popoola, A. P. I. and Ranyaoa, M. International Journal of the Physical Sciences, 2012, 7(19), 2697- 2705.
12. Rasheeda, K.; Alva, V. D. P.; Krishnaprasad, P. A. and Samshuddin, S. Int. J. Corros. Scale Inhib. 2018, 7, 48.
13. Dansena, H.; Dhongade, H. J. and Chandrakar, K. Asian J. Pharm. Clin. Res. 2015, 8, 171.
14. Selvam. T. P.; James, C. R.; Dniandev, P. V. and Valzita, S. K. Research in Pharm. 2012, 2, 01.
15. Abdallah, M.; Helal, E.A.; Fouda, A.S. Corr. Sci., 2006, 48 (7), 1639-1654.
16. Zhang, D.Q.; Cai, Q. R.; He, X. M.; Gao, L. X.; Zhou, G. D. Materials Chemistry and Physics. 2008, 112(2), 353-8.
17. Amin, M.A.; Ibrahim, M.M. Corrosion Science. 2011, 53(3), 873-85.
18. Wazzan, N.A.; Obot, I.; Kaya, S. Journal of Molecular Liquids. 2016, 221, 579-602.
19. Usman, B.; Jimoh, I.; Umar, B. A. Applied Journal of Environmental Engineering Science. 2019, 5(1), 66-74.
20. Atalay, Y.; Yakuphanoglu, F.; Sekerci, M.; Avcı, D.; Başoğlu, A. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2006, 64(1), 68-72.
21. Ebenso, E.E.; Arslan, T.; Kandemirli, F.; Caner, N.; Love, I. International Journal of Quantum Chemistry. 2010, 110(5), 1003-18.
22. Heakal, F. E. T.; Rizk, S. A. and Elkholy, A. E. Journal of Molecular Structure, 2018, 1152, 328.
23. Akbas, E.; Yildiz, E. and Erdogan, A. Journal of the Serbian Chemical Society, 2020, 85, 481.
24. Shojaie F., Mirzai-Baghini, N. International Journal of Industrial Chemistry, 2015, 6, 297-310.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; ...2009.
26. Lee, C.; Yang, W. and Parr, R. G. Phys. Rev. B 1988, 37, 785.
27. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
28. Parr, R. G. and Szentpaly, L. J. Am. Chem. Soc. 1999, 121, 1922.
29. Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
30. Salem, M. A.; Behalo, M. S.; Elrazaz, E. Medicinal Chemistry Research, 2019, 28, 1223–1234.
31. Ergan, E.; Akbas, E. Fresenius Environmental Bulletin, 2018, 27(12B), 9549-9556.
32. Brus, L.E. J Chem Phys., 1983, 79, 5566–5571.
33. Chattaraj, P.K.; Sarkar, U.; Roy, D.R. Electrophilicity Index. Chemical Reviews. 2006, 106, 2065.
34. Parr, R.G.; Yang, W. Oxford University Press, Oxford. 1989.
35. Sanderson, R.T.; Chemical bond and bond energy, Academic Press, New York 1976.
36. Sanderson, R.T. J. Chem. Educ., 1954, 31, 2-7.
37. Ramírez-Ramírez, J.Z.; Rubicelia Vargas, R.; Garza, J.; Gázquez, J.L. The Journal of Physical Chemistry A. 2010, 114(30), 7945.
38. Young, D.C. A practical guide for applying techniques to real world problems in Computational Chemistry. New York: John Wiley and Sons Inc. 630p. 2001
39. Zhang, Z.; Li, W.; Zhang, W.; Huang, X.; Ruan, L.; Wu, L. Journal of Molecular Liquids, 2018, 272, 528-538.
40. Koopmans, T.; Physica, 1993, 1, 104-113.