A Theoretical Study on Chemically Elegant Proton Pump Inhibitors in Search of Novel Green Corrosion Inhibitors

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dc.authorid0000-0001-5028-6842en_US
dc.contributor.authorTopal, Emre
dc.contributor.authorGece, Ender Gökhan
dc.date.accessioned2021-03-20T20:13:38Z
dc.date.available2021-03-20T20:13:38Z
dc.date.issued2017
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Metalurji ve Malzeme Mühendisliği Bölümüen_US
dc.description.abstractAluminum and its alloys exhibit remarkable corrosion resistance property due to its ability to form a tightly adhered, invisible protective oxide layer. Although this layer prevents or decelerates the corrosion of aluminum in HCl solution under certain conditions, they have to be used with inhibitors in very extreme circumstances of industrial applications. However, traditional inhibitors normally include environmentally hazardous substances, and therefore the development of novel green inhibitors becomes an important and vogue research subject. In this work, quantum chemical calculation approach was deployed and the density functional theory at B3LYP/6-311G++(d,p) basis set level calculations were performed on PPI drugs for the purpose of investigating the relation between their molecular structure and inhibition efficiency. Quantum chemical parameters such as the highest and lowest occupied molecular orbital energy, energy gap, dipole moment, electronegativity and hardness were calculated and a favorable correlation between the theoretical data and the experimental results was found.en_US
dc.identifier.doi10.1134/S2070205118010288en_US
dc.identifier.endpage1180en_US
dc.identifier.issn2070-2051
dc.identifier.issn2070-206X
dc.identifier.issue6en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1173en_US
dc.identifier.urihttp://doi.org/10.1134/S2070205118010288
dc.identifier.urihttps://hdl.handle.net/20.500.12885/910
dc.identifier.volume53en_US
dc.identifier.wosWOS:000427652800029en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorTopal, Emre
dc.language.isoenen_US
dc.publisherMaik Nauka/Interperiodica/Springeren_US
dc.relation.ispartofProtection Of Metals And Physical Chemistry Of Surfacesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAb initio calculationsen_US
dc.subjectDFTen_US
dc.subjectCorrosion inhibitoren_US
dc.subjectProton pump inhibitoren_US
dc.titleA Theoretical Study on Chemically Elegant Proton Pump Inhibitors in Search of Novel Green Corrosion Inhibitorsen_US
dc.typeArticleen_US

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WoS İndeksli Yayınlar Koleksiyonu
Metalurji ve Malzeme Mühendisliği Bölümü Yayın Koleksiyonu
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