DFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel

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dc.contributor.authorMert, Mehmet Erman
dc.contributor.authorMert, Başak Doğru
dc.date.accessioned2025-01-06T17:23:06Z
dc.date.available2025-01-06T17:23:06Z
dc.date.issued2024
dc.departmentAdana Alparslan Türkeş Bilim ve Teknoloji Üniversitesi
dc.description.abstractSchiff 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.
dc.identifier.doi10.28948/ngumuh.1506838
dc.identifier.endpage1419
dc.identifier.issn2564-6605
dc.identifier.issue4
dc.identifier.startpage1408
dc.identifier.trdizinid1272510
dc.identifier.urihttps://doi.org/10.28948/ngumuh.1506838
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1272510
dc.identifier.urihttps://hdl.handle.net/20.500.14669/632
dc.identifier.volume13
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofNiğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241211
dc.subjectDFT
dc.subjectCorrosion
dc.subjectESP
dc.subjectgreen inhibitor
dc.titleDFT analysis of salicylideneaniline derivatives as corrosion inhibitors for mild steel
dc.typeArticle

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