DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel

Mehmet Erman Mert; Başak Doğru Mert

doi:10.28948/ngumuh.1506838

Araştırma Makalesi

DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel

Yıl 2024, , 1408 - 1419, 15.10.2024

Mehmet Erman Mert , Başak Doğru Mert

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

Öz

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.

Anahtar Kelimeler

Corrosion, green inhibitor, DFT, ESP

Kaynakça

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Yumuşak çelik için korozyon inhibitörleri olarak salisilidenanilin türevlerinin DFT analizi

Yıl 2024, , 1408 - 1419, 15.10.2024

Mehmet Erman Mert , Başak Doğru Mert

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

Öz

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.

Anahtar Kelimeler

Korozyon, yeşil inhibitör, DFT, ESP

Teşekkür

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

Kaynakça

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Toplam 63 adet kaynakça vardır.

Ayrıntılar

Birincil Dil	İngilizce
Konular	Elektrokimyasal Teknolojiler
Bölüm	Araştırma Makaleleri
Yazarlar	Mehmet Erman Mert 0000-0002-0114-8707 Başak Doğru Mert 0000-0002-2270-9032
Erken Görünüm Tarihi	24 Eylül 2024
Yayımlanma Tarihi	15 Ekim 2024
Gönderilme Tarihi	28 Haziran 2024
Kabul Tarihi	5 Eylül 2024
Yayımlandığı Sayı	Yıl 2024

Kaynak Göster

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. NÖHÜ Müh. Bilim. Derg. Ekim 2024;13(4):1408-1419. doi:10.28948/ngumuh.1506838
Chicago	Mert, Mehmet Erman, ve Başak Doğru Mert. “DFT Analysis of Salicylideneaniline Derivatives As Corrosion Inhibitors for Mild Steel”. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi 13, sy. 4 (Ekim 2024): 1408-19. https://doi.org/10.28948/ngumuh.1506838.
EndNote	Mert ME, Doğru Mert B (01 Ekim 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 ve B. Doğru Mert, “DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel”, NÖHÜ Müh. Bilim. Derg., c. 13, sy. 4, ss. 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 (Ekim 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. NÖHÜ Müh. Bilim. Derg. 2024;13:1408–1419.
MLA	Mert, Mehmet Erman ve Başak Doğru Mert. “DFT Analysis of Salicylideneaniline Derivatives As Corrosion Inhibitors for Mild Steel”. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi, c. 13, sy. 4, 2024, ss. 1408-19, doi:10.28948/ngumuh.1506838.
Vancouver	Mert ME, Doğru Mert B. DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel. NÖHÜ Müh. Bilim. Derg. 2024;13(4):1408-19.

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