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

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dc.contributor.authorKaya, S.
dc.contributor.authorSiddique, F.
dc.contributor.authorIsin, D. O.
dc.contributor.authorKatin, K.
dc.contributor.authorКатин, Константин Петрович
dc.date.accessioned2024-12-04T08:40:33Z
dc.date.available2024-12-04T08:40:33Z
dc.date.issued2024
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 Џ?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.
dc.identifier.citationInhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study / Kaya, S. [et al.] // Results in Surfaces and Interfaces. - 2024. - 14. - 10.1016/j.rsurfi.2024.100184
dc.identifier.doi10.1016/j.rsurfi.2024.100184
dc.identifier.urihttps://www.doi.org/10.1016/j.rsurfi.2024.100184
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85184620746&origin=resultslist
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/25791
dc.relation.ispartofResults in Surfaces and Interfaces
dc.subjectPyrazole
dc.subjectAmide
dc.subjectCorrosion Inhibitors
dc.subjectElectronegativity
dc.subjectCorrosion Rate Measurement
dc.subjectHOMO/LUMO
dc.subjectCorrosion
dc.titleInhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study
dc.typeArticle
dspace.entity.typePublication
oaire.citation.volume14
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relation.isAuthorOfPublication.latestForDiscovery04d8b4a2-cd20-4cb6-87ed-17a7a821d126
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