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

Esvet Akbaş; Hamza Kahraman; Begüm Çağla Akbaş

doi:10.32571/ijct.936862

EN

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

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

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.

Details

Primary Language

English

Subjects

Chemical Engineering

Journal Section

Research Article

Authors

Esvet Akbaş ^*
0000-0001-6260-5556
Türkiye

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

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

Publication Date

July 6, 2022

Submission Date

January 29, 2022

Acceptance Date

February 18, 2022

Published in Issue

Year 2022 Volume: 6 Number: 1

DOI

https://doi.org/10.32571/ijct.936862

IZ

https://izlik.org/JA62XR52DH

Cite

RIS / Bibtex

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

1.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. doi:10.32571/ijct.936862

Chicago

Akbaş, Esvet, Hamza Kahraman, and Begüm Çağla Akbaş. 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.

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

[1]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, July 2022, doi: 10.32571/ijct.936862.

ISNAD

Akbaş, Esvet - Kahraman, Hamza - Akbaş, Begüm Çağla. “Calculation of Usability As Anti-Corrosion of Pyrimidine-Type Bases by Density Functional Theory”. International Journal of Chemistry and Technology 6/1 (July 1, 2022): 15-20. https://doi.org/10.32571/ijct.936862.

JAMA

1.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, July 2022, pp. 15-20, doi:10.32571/ijct.936862.

Vancouver

1.Esvet Akbaş, Hamza Kahraman, Begüm Çağla Akbaş. Calculation of usability as anti-corrosion of pyrimidine-type bases by density functional theory. Int. J. Chem. Technol. 2022 Jul. 1;6(1):15-20. doi:10.32571/ijct.936862

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