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

Nihat Karakuş; Savaş Kaya

doi:10.17776/csj.1330590

EN

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

Abstract

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.

Keywords

References

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Details

Primary Language

English

Subjects

Physical Organic Chemistry

Journal Section

Research Article

Authors

Nihat Karakuş
0000-0001-6223-7669
Türkiye

Savaş Kaya ^*
0000-0002-0765-9751
Türkiye

Publication Date

September 29, 2023

Submission Date

July 20, 2023

Acceptance Date

September 21, 2023

Published in Issue

Year 2023 Volume: 44 Number: 3

DOI

https://doi.org/10.17776/csj.1330590

IZ

https://izlik.org/JA77KH29CR

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RIS / Bibtex

APA

Karakuş, 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. https://doi.org/10.17776/csj.1330590

Öz

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

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

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