Synthesis, characterisation and DFT calculations of azo-imine dyes

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dc.authorid0000-0001-9166-191X
dc.contributor.authorÖzkınalı, Sevil
dc.contributor.authorÇavuş, Muhammet Serdar
dc.contributor.authorSakin, Büşra
dc.date.accessioned2019-05-13T09:07:37Z
dc.date.available2019-05-13T09:07:37Z
dc.date.issued2018
dc.departmentHitit Üniversitesi, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractIn this study, azo dyes containing an imine group were synthesised by coupling p-hydroxybenzylidene aniline with the diazonium salts of p-toluidine, 4-aminophenol, aniline, p-chloroaniline, p-fluoroaniline and p-nitroaniline. The compounds were characterised by melting point, elemental, UV-Vis and IR analyses as well as1H-NMR and13 C-NMR spectroscopies. Moreover, the experimental data were supplemented with density functional theory (DFT) calculations. The experimental data on FT-IR and UV–Vis spectra of the compounds were compared with theoretical results. The DFT calculations were performed to obtain the ground state geometries of the compounds using the B3LYP hybrid functional level with 6-311++g(2d,2p) basis set. Frontier molecular orbital energies, band gap energies and some chemical reactivity parameters, such as chemical hardness and electronegativity, were calculated and compared with experimental values. A significant correlation was observed between the dipole moment and polarities of the solvents and the absorption wavelength of the compounds. © 2018, Turkish Chemical Society. All rights reserved.
dc.identifier.citationÖzkınalı, S., Çavuş, M. S., Sakin, B. U. (2017). Synthesis, characterisation and DFT calculations of azo-imine dyes. Journal of the Turkish Chemical Society, Section A: Chemistry, 5(1), 159-178.
dc.identifier.doi10.18596/jotcsa.346278
dc.identifier.endpage178en_US
dc.identifier.issn2149-0120
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage159en_US
dc.identifier.urihttps://doi.org/10.18596/jotcsa.346278
dc.identifier.urihttps://hdl.handle.net/11491/1840
dc.identifier.volume5en_US
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTurkish Chemical Society
dc.relation.ispartofJournal of the Turkish Chemical Society, Section A: Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectAzo-Azomethineen_US
dc.subjectAzo-Imineen_US
dc.subjectDFTen_US
dc.subjectSchiff Basesen_US
dc.subjectSpectroscopyen_US
dc.titleSynthesis, characterisation and DFT calculations of azo-imine dyes
dc.typeArticle

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