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Yıl 2021, Cilt: 5 Sayı: 1, 59 - 66, 30.06.2021

Esvet Akbaş Murat Okay Erdem Ergan Begüm Çağla Akbaş

https://doi.org/10.32571/ijct.936922

Öz

Kaynakça

  • 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.

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

Yıl 2021, Cilt: 5 Sayı: 1, 59 - 66, 30.06.2021

Esvet Akbaş Murat Okay Erdem Ergan Begüm Çağla Akbaş

https://doi.org/10.32571/ijct.936922

Öz

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.

Anahtar Kelimeler

DFT Corrosion Quantum chemical studies. Pyrimidine

Kaynakça

  • 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.
Toplam 40 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Kimya Mühendisliği
Bölüm Makale
Yazarlar

Esvet Akbaş 0000-0001-6260-5556

Murat Okay 0000-0002-9591-4694

Erdem Ergan 0000-0002-2985-6123

Begüm Çağla Akbaş 0000-0002-1926-9873

Yayımlanma Tarihi 30 Haziran 2021
Yayımlandığı Sayı Yıl 2021 Cilt: 5 Sayı: 1

Kaynak Göster

APA Akbaş, E., Okay, M., Ergan, E., Akbaş, B. Ç. (2021). Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. International Journal of Chemistry and Technology, 5(1), 59-66. https://doi.org/10.32571/ijct.936922
AMA Akbaş E, Okay M, Ergan E, Akbaş BÇ. Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. Int. J. Chem. Technol. Haziran 2021;5(1):59-66. doi:10.32571/ijct.936922
Chicago Akbaş, Esvet, Murat Okay, Erdem Ergan, ve Begüm Çağla Akbaş. “Determination of Electronic Characteristics of Tetrahydro Pyrimidine Derivatives and Investigation of Usability As Anti-Corrosion”. International Journal of Chemistry and Technology 5, sy. 1 (Haziran 2021): 59-66. https://doi.org/10.32571/ijct.936922.
EndNote Akbaş E, Okay M, Ergan E, Akbaş BÇ (01 Haziran 2021) Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. International Journal of Chemistry and Technology 5 1 59–66.
IEEE E. Akbaş, M. Okay, E. Ergan, ve B. Ç. Akbaş, “Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion”, Int. J. Chem. Technol., c. 5, sy. 1, ss. 59–66, 2021, doi: 10.32571/ijct.936922.
ISNAD Akbaş, Esvet vd. “Determination of Electronic Characteristics of Tetrahydro Pyrimidine Derivatives and Investigation of Usability As Anti-Corrosion”. International Journal of Chemistry and Technology 5/1 (Haziran 2021), 59-66. https://doi.org/10.32571/ijct.936922.
JAMA Akbaş E, Okay M, Ergan E, Akbaş BÇ. Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. Int. J. Chem. Technol. 2021;5:59–66.
MLA Akbaş, Esvet vd. “Determination of Electronic Characteristics of Tetrahydro Pyrimidine Derivatives and Investigation of Usability As Anti-Corrosion”. International Journal of Chemistry and Technology, c. 5, sy. 1, 2021, ss. 59-66, doi:10.32571/ijct.936922.
Vancouver Akbaş E, Okay M, Ergan E, Akbaş BÇ. Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion. Int. J. Chem. Technol. 2021;5(1):59-66.
 Kapak Resmi İndir

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