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Calculation of usability as anti-corrosion of pyrimidine-type bases by density functional theory

Year 2022, Volume: 6 Issue: 1, 15 - 20, 06.07.2022

Esvet Akbaş Hamza Kahraman Begüm Çağla Akbaş

https://doi.org/10.32571/ijct.936862
Cited By: 1

Abstract

Metallerin korozyonu birçok endüstride ciddi bir sorundur. Metal yüzey kaplanarak bu sorun azaltılabilir. Bu uygulama ile metal, korozif ortamdan izole edilebilir. Korozyon önleyici, yüzey kaplama malzemeleri inorganik bileşikler olabileceği gibi organik kökenli bileşikler de olabilir. Organik bileşikler söz konusu olduğunda, bu bileşikler, serbest elektron çiftleri ve/veya π elektronları içeren fonksiyonel gruplar açısından zengin gruplardan seçilir. Bu çalışmada, antikorozif özelliklerini incelemek üzere Robins ve ark.'nın sentezlediği pirimidin türevleri seçildi. Bu bileşikler fonksiyonel grup, serbest elektron çiftleri ve π elektronları bakımından çok zengindir. Bileşiklerin antikorozif etkilerini teorik olarak hesaplamak için tüm bileşikler için yoğunluk fonksiyonel teorisi (DFT) yöntemi, 6-31G (d, p) baz seti ve B3LYP fonksiyonları kullanılarak Gaussian09W yazılım paketi ile kuantum kimyasal hesaplamaları yapıldı. Hesaplamalar, incelenen bileşiğin, moleküler yapının doğasına bağlı olarak metal yüzeyinde farklı şekilde adsorbe edildiğini gösterdi.

Keywords

Pyrimidine-type bases Density functional theory Anti-corrosion Chemical calculation

Supporting Institution

Van YYÜ

Project Number

FYL-2020-9273

Thanks

We would like to thank Van YYU BAP Coordination of Turkey FYL-2020-9273

References

  • 1. Awad, H.S.; Gawad, S.A. AntiCorros. Method Mater., 2005, 52, 328.
  • 2. Frisch, M. J. at. al. Gaussian, Inc., Wallingford CT, 2009.
  • 3. Shojaie, F.; Mirzai-Baghini, N. International Journal of Industrial Chemistry 2015, 6, 297–310.
  • 4. Robins, R. K.; Hitchings, G. H. J. Am. Chem. Soc. 1955, 77, 8, 2256–2260.
  • 5. Akbas, E.; Yildiz, E.; Erdogan, A. Journal of the Serbian Chemical Society, 2020, 85, 481.
  • 6. Usman, B.; Jimoh, I.; Umar, B. A. Applied Journal of Environmental Engineering Science. 2019, 5(1), 66-74.
  • 7. Sanderson, R.T. Chemical bond and bond energy, Academic Press, New York, 1976.
  • 8. Koopmans, T. Physica, 1993, 1, 104-113.
  • 9. Ergan, E.; Akbas, E. Fresenius Environmental Bulletin, 2018, 27(12B), 9549-9556.

Year 2022, Volume: 6 Issue: 1, 15 - 20, 06.07.2022

Esvet Akbaş Hamza Kahraman Begüm Çağla Akbaş

https://doi.org/10.32571/ijct.936862
Cited By: 1

Abstract

Project Number

FYL-2020-9273

References

  • 1. Awad, H.S.; Gawad, S.A. AntiCorros. Method Mater., 2005, 52, 328.
  • 2. Frisch, M. J. at. al. Gaussian, Inc., Wallingford CT, 2009.
  • 3. Shojaie, F.; Mirzai-Baghini, N. International Journal of Industrial Chemistry 2015, 6, 297–310.
  • 4. Robins, R. K.; Hitchings, G. H. J. Am. Chem. Soc. 1955, 77, 8, 2256–2260.
  • 5. Akbas, E.; Yildiz, E.; Erdogan, A. Journal of the Serbian Chemical Society, 2020, 85, 481.
  • 6. Usman, B.; Jimoh, I.; Umar, B. A. Applied Journal of Environmental Engineering Science. 2019, 5(1), 66-74.
  • 7. Sanderson, R.T. Chemical bond and bond energy, Academic Press, New York, 1976.
  • 8. Koopmans, T. Physica, 1993, 1, 104-113.
  • 9. Ergan, E.; Akbas, E. Fresenius Environmental Bulletin, 2018, 27(12B), 9549-9556.
There are 9 citations in total.

Details

Primary Language English
Subjects Chemical Engineering
Journal Section Research Articles
Authors

Esvet Akbaş 0000-0001-6260-5556

Hamza Kahraman This is me 0000-0001-9864-0660

Begüm Çağla Akbaş This is me 0000-0002-1926-9873

Project Number FYL-2020-9273
Publication Date July 6, 2022
Published in Issue Year 2022 Volume: 6 Issue: 1

Cite

APA Akbaş, E., Kahraman, H., & Akbaş, B. Ç. (2022). Calculation of usability as anti-corrosion of pyrimidine-type bases by density functional theory. International Journal of Chemistry and Technology, 6(1), 15-20. https://doi.org/10.32571/ijct.936862
AMA Akbaş E, Kahraman H, Akbaş BÇ. Calculation of usability as anti-corrosion of pyrimidine-type bases by density functional theory. Int. J. Chem. Technol. July 2022;6(1):15-20. doi:10.32571/ijct.936862
Chicago Akbaş, Esvet, Hamza Kahraman, and Begüm Çağla Akbaş. “Calculation of Usability As Anti-Corrosion of Pyrimidine-Type Bases by Density Functional Theory”. International Journal of Chemistry and Technology 6, no. 1 (July 2022): 15-20. https://doi.org/10.32571/ijct.936862.
EndNote Akbaş E, Kahraman H, Akbaş BÇ (July 1, 2022) Calculation of usability as anti-corrosion of pyrimidine-type bases by density functional theory. International Journal of Chemistry and Technology 6 1 15–20.
IEEE E. Akbaş, H. Kahraman, and B. Ç. Akbaş, “Calculation of usability as anti-corrosion of pyrimidine-type bases by density functional theory”, Int. J. Chem. Technol., vol. 6, no. 1, pp. 15–20, 2022, doi: 10.32571/ijct.936862.
ISNAD Akbaş, Esvet et al. “Calculation of Usability As Anti-Corrosion of Pyrimidine-Type Bases by Density Functional Theory”. International Journal of Chemistry and Technology 6/1 (July 2022), 15-20. https://doi.org/10.32571/ijct.936862.
JAMA Akbaş E, Kahraman H, Akbaş BÇ. Calculation of usability as anti-corrosion of pyrimidine-type bases by density functional theory. Int. J. Chem. Technol. 2022;6:15–20.
MLA Akbaş, Esvet et al. “Calculation of Usability As Anti-Corrosion of Pyrimidine-Type Bases by Density Functional Theory”. International Journal of Chemistry and Technology, vol. 6, no. 1, 2022, pp. 15-20, doi:10.32571/ijct.936862.
Vancouver Akbaş E, Kahraman H, Akbaş BÇ. Calculation of usability as anti-corrosion of pyrimidine-type bases by density functional theory. Int. J. Chem. Technol. 2022;6(1):15-20.

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