Structural and electronic properties of a Benzoin monomer

Basit Öğe Kaydı
dc.contributor.authorKiraz, Asli Oeztuerk
dc.contributor.authorCelik, OEmer
dc.contributor.authorDegirmenci, Mustafa
dc.date.accessioned2024-04-24T16:24:55Z
dc.date.available2024-04-24T16:24:55Z
dc.date.issued2019
dc.departmentDicle Üniversitesien_US
dc.description.abstractIn the present work, we report structural and electronic properties of a benzoin monomer named as 2-oxo-1,2-diphenylethyl-2-bromopropanoate (C17H14BrO3). The previously synthesized compound is characterized by single crystal X-ray diffraction. The optimized molecular geometry (bond lengths, and bond angles), HOMO-LUMO analysis and molecular electrostatic potential (MEP) are calculated by density functional theory (DFT) and Hartree-Fock (HF) methods with 6-311G(d) basis set in the neutral ground state and using DFT methods for singly oxidized doublet, singly reduced doublet, and neutral triplet state for the benzoin compound. The X-ray structure determination of the compound is compatible with the geometric parameters calculated at B3LYP/6-311G(d). In the triplet state the HOMO-LUMO energy gap of 2.39 eV which indicates semi-conductor property is recommended for the photovoltaic devices.en_US
dc.description.sponsorshipPamukkale Universitesi; Dicle Universitesien_US
dc.description.sponsorshipDicle Universitesi; Pamukkale Universitesi.en_US
dc.identifier.doi10.1080/10601325.2019.1591160
dc.identifier.endpage604en_US
dc.identifier.issn1060-1325
dc.identifier.issn1520-5738
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-85063303073
dc.identifier.scopusqualityQ2
dc.identifier.startpage597en_US
dc.identifier.urihttps://doi.org/10.1080/10601325.2019.1591160
dc.identifier.urihttps://hdl.handle.net/11468/16898
dc.identifier.volume56en_US
dc.identifier.wosWOS:000463458500001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoenen_US
dc.publisherTaylor & Francis Incen_US
dc.relation.ispartofJournal of Macromolecular Science Part A-Pure and Applied Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBenzoinen_US
dc.subjectX-Ray Diffractionen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectHomo-Lumoen_US
dc.subjectElectronic Propertiesen_US
dc.titleStructural and electronic properties of a Benzoin monomeren_US
dc.titleStructural and electronic properties of a Benzoin monomer
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu