Spectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene

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dc.authoridMary, Y.Sheena/0000-0002-9082-3670
dc.authorid/0000-0002-9230-2967
dc.authoridAl-otaibi, jsmelah/0000-0002-6017-5158
dc.contributor.authorAl-Otaibi, Jamelah S.
dc.contributor.authorMary, Y. Sheena
dc.contributor.authorMary, Y. Shyma
dc.contributor.authorKaya, Savas
dc.contributor.authorErkan, Sultan
dc.date.accessioned2024-10-26T18:09:00Z
dc.date.available2024-10-26T18:09:00Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractSpectroscopic analysis and different quantum mechanical studies of four phramaceutically active flavanoid compounds, 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one (genistein) (F1), 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one (apigenin) (F2), 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one (baicalein) (F3) and 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one (fisetin) (F4) are reported in this manuscript using DFT/B3LYP/6-311++G(d,p) level of theory. Simulated IR spectrum of these compounds was compared with experimentally available data, and essential functional group assignments were made. NBO studies helped to study the various intramolecular electron delocalisation possible in the molecule. We also report the frontier orbital properties and other derived local energy descriptors which talks about the relative stability and reactivity of the compounds. The photovoltaic efficiency of the compounds was studied from the simulated electronic spectra. The compound was found to interact with graphene, to form molecular self-assembly. These self-assemblies showed tremendous enhancement in various physicochemical properties when compared with its constituents. Biological activity of the compounds were predicted using molecular docking studies. (C) 2020 Elsevier B.V. All rights reserved.
dc.description.sponsorshipDeanship of Scientific Research Princess Nourah bint Abdulrahman University through the Fast-track Research Funding Program
dc.description.sponsorshipThis research was funded by the Deanship of Scientific Research Princess Nourah bint Abdulrahman University through the Fast-track Research Funding Program.
dc.identifier.doi10.1016/j.molliq.2020.113924
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.scopus2-s2.0-85089553512
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2020.113924
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29892
dc.identifier.volume317
dc.identifier.wosWOS:000580655700076
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Liquids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT
dc.subjectGraphene
dc.subjectBenzopyran
dc.subjectMolecular docking
dc.titleSpectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene
dc.typeArticle

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