Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study

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dc.contributor.authorKaya, Savaş
dc.contributor.authorSiddique, Farhan
dc.contributor.authorIsin, Dilara Ozbakir
dc.contributor.authorKatin, Konstantin P.
dc.contributor.authorAsati, Vivek
dc.contributor.authorBerisha, Avni
dc.date.accessioned2024-10-26T17:51:43Z
dc.date.available2024-10-26T17:51:43Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractCorrosion inhibition performances of two new pyrazole derivatives, namely 5-(4-dimethylamino)phenyl)-3-(4-dimethylamino)styryl)-4,5-dihydro-1H-pyrazole-1-carbothio amide (P1) and 5-(4-dimethylamino)phenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothio amide (P2) against the corrosion of carbon steel in acidic medium are theoretically investigated by combination of the density functional theory with the molecular dynamics approach. Additionally, the toxicity and solubility of the aforementioned molecules were investigated. Quantum chemical parameters of considered molecules (calculated energy levels of HOMO and LUMO molecular orbitals as well as the gap between them, hardness, softness, chemical potential, electronegativity, electrophilicity index, nucleophilicity, electro donating power, electro accepting power, polarizability, dipole moment, metal-inhibitor interaction energy, the fraction of electrons transferred from inhibitors to metal surface, back-donation energy, Fukui indices) were calculated at B3LYP/SVP, CAM-B3lyp/TZVP and ?B97XD/Def2-TZVP levels of theory. Comparative calculations were performed in the gaseous phase and in the aqueous solutions. The adsorption behavior of the mentioned molecules on the Fe (110) surface was investigated with the molecular dynamics. Both considered molecules demonstrates high adsorption energies on steel surface, low toxicity and high solubility. P1 is found to be more efficient in hydrochloric acid, whereas P2 molecule is found to be more efficient in sulfuric acid. © 2024
dc.identifier.doi10.1016/j.rsurfi.2024.100184
dc.identifier.issn2666-8459
dc.identifier.scopus2-s2.0-85184620746
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://doi.org/10.1016/j.rsurfi.2024.100184
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26376
dc.identifier.volume14
dc.identifier.wosWOS:001333797500001
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofResults in Surfaces and Interfaces
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCarbon steel; Chemical reactivity principles; Corrosion; Density functional theory; Molecular dynamics; Toxicity
dc.titleInhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study
dc.typeArticle

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