Conformational, spectroscopic, optical, physicochemical and molecular docking study of 4-methoxy-benzaldehyde oxime and 4-hydroxy-3-methoxy-benzaldehyde oxime

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dc.authorid0000-0001-7228-2340en_US
dc.contributor.authorKaya, Yunus
dc.contributor.authorKucuk, Ilhan
dc.contributor.authorKaya, Asli A.
dc.date.accessioned2021-03-20T20:12:20Z
dc.date.available2021-03-20T20:12:20Z
dc.date.issued2020
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstractIn this study, the conformational, spectroscopic, optical, physicochemical and molecular docking studies of two oxime molecules, namely 4-methoxy-benzaldehyde oxime (mboH) and 4-hydroxy-3-methoxy-benzaldehyde oxime (hmboH) were reported. The conformational analyses and spectroscopic properties were performed by DFT/B3LYP method and 6-311++G(d,p) basis set to find the most probable geometries of both molecules. The optical properties, energy gap and nonlinear optical (NLO) properties were investigated in different solvents which are benzene, chloroform, ethanol, dimethyl sulfoxide (DMSO) and water. Some physicochemical properties were also performed. The stability of the mboH and hmboH arising from hyper-conjugative interaction and charge delocalisation has been analysed using natural bond orbital (NBO) analysis. The stability of the molecules arising from hyper conjugative interactions and charge delocalisation has been also analysed using NBO study. In addition, molecular docking studies with DNA and protein structures to find the most preferred binding mode of the ligands inside the DNA and protein cavity.en_US
dc.identifier.doi10.1080/00319104.2018.1550775en_US
dc.identifier.endpage93en_US
dc.identifier.issn0031-9104
dc.identifier.issn1029-0451
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage77en_US
dc.identifier.urihttp://doi.org/10.1080/00319104.2018.1550775
dc.identifier.urihttps://hdl.handle.net/20.500.12885/494
dc.identifier.volume58en_US
dc.identifier.wosWOS:000587877400008en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorKaya, Yunus
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofPhysics And Chemistry Of Liquidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectOximeen_US
dc.subjectDFT calculationen_US
dc.subjectspectroscopic propertiesen_US
dc.subjectoptical propertiesen_US
dc.subjectnonlinear opticsen_US
dc.subjectmolecular dockingen_US
dc.titleConformational, spectroscopic, optical, physicochemical and molecular docking study of 4-methoxy-benzaldehyde oxime and 4-hydroxy-3-methoxy-benzaldehyde oximeen_US
dc.typeArticleen_US

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