A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion

KARAKUS, NIHAT; Kaya, Savaş

doi:10.17776/csj.1330590

A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion

Nihat KARAKUŞ, (Sivas Cumhuriyet Üniversitesi, Fen Fakültesi, Kimya Bölümü, Sivas, Türkiye)

Savaş KAYA (Sivas Cumhuriyet Üniversitesi, Fen Fakültesi, Kimya Bölümü, Sivas, Türkiye)

Cumhuriyet Science Journal

8 2

Yıl: 2023 Cilt: 44 Sayı: 3 Sayfa Aralığı: 491 - 496 Metin Dili: İngilizce DOI: 10.17776/csj.1330590 İndeks Tarihi: 05-10-2023

A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion

Öz:

Iron is one of the widely used metals in industry. For that reason, the prevention of the corrosion of such metals via new designed inhibitor systems is among the interest of corrosion scientists. In the present paper, we investigated the corrosion inhibition performance of 2-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (A), 4-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (B), 4-((4-nitrophenoxy) methyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole (C), 4-methyl-7-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy)-2H-chromen-2-one (D) against iron corrosion. For the mentioned inhibitor systems, important reactivity descriptors like frontier orbital energies, chemical potential, electronegativity, hardness, softness, polarizability, dipole moment, back-donation energy, electrophilicity, electroaccepting power and electrodonating power were calculated and discussed. Calculations were repeated using various methods and basis sets in different phases. The chemical reactivities of the inhibitors were predicted in the light of well-known electronic structure rules like Maximum Hardness and Minimum Polarizability Principles. The obtained data showed that the best corrosion inhibitor among them is molecule D while the most stable molecule is molecule C. The theoretical data support the experimental observations.

Anahtar Kelime: DFT Electronic Structure Corrosion inhibitor Thiazole derivatives

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	KARAKUS N, Kaya S (2023). A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. , 491 - 496. 10.17776/csj.1330590
Chicago	KARAKUS NIHAT,Kaya Savaş A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. (2023): 491 - 496. 10.17776/csj.1330590
MLA	KARAKUS NIHAT,Kaya Savaş A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. , 2023, ss.491 - 496. 10.17776/csj.1330590
AMA	KARAKUS N,Kaya S A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. . 2023; 491 - 496. 10.17776/csj.1330590
Vancouver	KARAKUS N,Kaya S A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. . 2023; 491 - 496. 10.17776/csj.1330590
IEEE	KARAKUS N,Kaya S "A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion." , ss.491 - 496, 2023. 10.17776/csj.1330590
ISNAD	KARAKUS, NIHAT - Kaya, Savaş. "A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion". (2023), 491-496. https://doi.org/10.17776/csj.1330590

APA	KARAKUS N, Kaya S (2023). A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. Cumhuriyet Science Journal, 44(3), 491 - 496. 10.17776/csj.1330590
Chicago	KARAKUS NIHAT,Kaya Savaş A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. Cumhuriyet Science Journal 44, no.3 (2023): 491 - 496. 10.17776/csj.1330590
MLA	KARAKUS NIHAT,Kaya Savaş A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. Cumhuriyet Science Journal, vol.44, no.3, 2023, ss.491 - 496. 10.17776/csj.1330590
AMA	KARAKUS N,Kaya S A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. Cumhuriyet Science Journal. 2023; 44(3): 491 - 496. 10.17776/csj.1330590
Vancouver	KARAKUS N,Kaya S A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion. Cumhuriyet Science Journal. 2023; 44(3): 491 - 496. 10.17776/csj.1330590
IEEE	KARAKUS N,Kaya S "A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion." Cumhuriyet Science Journal, 44, ss.491 - 496, 2023. 10.17776/csj.1330590
ISNAD	KARAKUS, NIHAT - Kaya, Savaş. "A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion". Cumhuriyet Science Journal 44/3 (2023), 491-496. https://doi.org/10.17776/csj.1330590