DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel

Mehmet Erman Mert; Başak Doğru Mert

doi:10.28948/ngumuh.1506838

Research Article

DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel

Year 2024, Volume: 13 Issue: 4, 1408 - 1419, 15.10.2024

Mehmet Erman Mert , Başak Doğru Mert

https://doi.org/10.28948/ngumuh.1506838

Abstract

Schiff bases are important in corrosion inhibition due to their ability to form stable complexes with metal ions and create protective layers on metal surfaces, thereby extending the lifespan of structural materials in various industrial applications. In this study the Salicylideneaniline and its derivatives were analyzed as corrosion inhibitor versus mild steel corrosion via DFT analysis. The eight molecules were chosen; salicylideneaniline, 2-(benzylideneamino)phenol, 4-(benzylideneamino)phenol, 2-phenyldiazenylphenol, 2-Phenylazo-4-methylphenol, 3-methyl-2-phenyldiazenyl phenol, 2-[(2-methylphenyl)diazenyl]phenol, 4-phenyldiazenylbenzene-1,3-diol), for this purpose. The Gaussian 03 program and the 6-311++G (d, p) basis set was used. Electronic properties such as the energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), energy gap (∆E) between LUMO and HOMO, dipole moment, and charges on the backbone atoms, ESP were determined.

Keywords

Corrosion, green inhibitor, DFT, ESP

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Yumuşak çelik için korozyon inhibitörleri olarak salisilidenanilin türevlerinin DFT analizi

Year 2024, Volume: 13 Issue: 4, 1408 - 1419, 15.10.2024

Mehmet Erman Mert , Başak Doğru Mert

https://doi.org/10.28948/ngumuh.1506838

Abstract

Schiff bazları, metal iyonları ile stabil kompleksler oluşturma yetenekleri ve metal yüzeylerinde koruyucu tabakalar oluşturma kapasiteleri sayesinde, çeşitli endüstriyel uygulamalarda yapısal malzemelerin ömrünü uzatmada korozyon inhibisyonunda önemlidirler. Bu çalışmada, Salisilidenanilin ve türevleri, DFT analizi yoluyla yumuşak çelik korozyon inhibitörü olarak incelendi. Bu amaçla salisilidenanilin, (2-(benzilidenamino)fenol, 4-(benzilidenamino)fenol, 2-fenildiazanilfenol, 2-fenilazo-4-metilfenol, 3-metil-2-fenildiazanilfenol, 2-[(2-metilfenil)diazenil]fenol, 4-fenildiazanilbenzen-1,3-diol) sekiz molekül seçildi. Gaussian 03 programı ve 6-311++G(d,p) temel seti kullanıldı. En yüksek dolu moleküler orbital enerjisi (EHOMO), en düşük dolu olmayan moleküler orbital enerjisi (ELUMO), LUMO ve HOMO arasındaki enerji farkı (∆E), dipol momenti ve atomları üzerindeki yükler gibi elektronik özellikler ve ESP belirlendi.

Keywords

Korozyon, yeşil inhibitör, DFT, ESP

Thanks

We are greatly thankful to Prof. Birgül Yazıcı, Prof. Gülfeza Kardaş.

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There are 63 citations in total.

Details

Primary Language	English
Subjects	Electrochemical Technologies
Journal Section	Research Articles
Authors	Mehmet Erman Mert 0000-0002-0114-8707 Başak Doğru Mert 0000-0002-2270-9032
Early Pub Date	September 24, 2024
Publication Date	October 15, 2024
Submission Date	June 28, 2024
Acceptance Date	September 5, 2024
Published in Issue	Year 2024 Volume: 13 Issue: 4

Cite

APA	Mert, M. E., & Doğru Mert, B. (2024). DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi, 13(4), 1408-1419. https://doi.org/10.28948/ngumuh.1506838
AMA	Mert ME, Doğru Mert B. DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel. NOHU J. Eng. Sci. October 2024;13(4):1408-1419. doi:10.28948/ngumuh.1506838
Chicago	Mert, Mehmet Erman, and Başak Doğru Mert. “DFT Analysis of Salicylideneaniline Derivatives As Corrosion Inhibitors for Mild Steel”. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi 13, no. 4 (October 2024): 1408-19. https://doi.org/10.28948/ngumuh.1506838.
EndNote	Mert ME, Doğru Mert B (October 1, 2024) DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi 13 4 1408–1419.
IEEE	M. E. Mert and B. Doğru Mert, “DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel”, NOHU J. Eng. Sci., vol. 13, no. 4, pp. 1408–1419, 2024, doi: 10.28948/ngumuh.1506838.
ISNAD	Mert, Mehmet Erman - Doğru Mert, Başak. “DFT Analysis of Salicylideneaniline Derivatives As Corrosion Inhibitors for Mild Steel”. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi 13/4 (October 2024), 1408-1419. https://doi.org/10.28948/ngumuh.1506838.
JAMA	Mert ME, Doğru Mert B. DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel. NOHU J. Eng. Sci. 2024;13:1408–1419.
MLA	Mert, Mehmet Erman and Başak Doğru Mert. “DFT Analysis of Salicylideneaniline Derivatives As Corrosion Inhibitors for Mild Steel”. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi, vol. 13, no. 4, 2024, pp. 1408-19, doi:10.28948/ngumuh.1506838.
Vancouver	Mert ME, Doğru Mert B. DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel. NOHU J. Eng. Sci. 2024;13(4):1408-19.

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