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Disazo dyes containing pyrazole and indole moieties: Synthesis, characterization, absorption characteristics, theoretical calculations, structural and electronic properties

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dc.contributor.author Atay, Ç.K.
dc.contributor.author Kara, Yeşim
dc.contributor.author Gökalp, M.
dc.contributor.author Kara, İzzet
dc.contributor.author Tilki, T.
dc.contributor.author Karcı, Fikret
dc.date.accessioned 2019-08-16T13:04:10Z
dc.date.available 2019-08-16T13:04:10Z
dc.date.issued 2016
dc.identifier.issn 01677322 (ISSN)
dc.identifier.uri http://acikerisim.pau.edu.tr:8080/xmlui/handle/11499/9672
dc.description.abstract The newly synthesized thirteen disperse disazo dyes 3a-3m were prepared by diazotization of 5-amino-4-arylazo-3-methyl-1H-pyrazoles 2a-2m and coupling with 2-methyl indole. Their structures were characterized by UV-vis, FT-IR, 1H NMR and elemental analysis. Solvatochromic properties in different solvents were studied. Also, the effects of acid and base on the visible absorption spectra of the dyes were informed. Besides, the theoretical vibrational frequencies have been scaled and compared with the corresponding experimental data. 1H NMR spectra were recorded and chemical shifts of the molecules were compared to TMS by using the Gauge-Independent Atomic Orbital (GIAO) method. A study on the electronic and optical properties, absorption wavelengths, excitation energy and dipole moment is performed using DFT method. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. All spectroscopic properties examined with the experimental techniques were supported with the computed results. © 2016 Elsevier B.V. All rights reserved.
dc.language.iso English
dc.publisher Elsevier
dc.relation.isversionof 10.1016/j.molliq.2016.01.031
dc.rights info:eu-repo/semantics/closedAccess
dc.subject Diazo coupling reaction
dc.subject Electronic property
dc.subject Indole
dc.subject NBO analysis
dc.subject Spectroscopic property
dc.subject Azo dyes
dc.subject Charge transfer
dc.subject Chemical analysis
dc.subject Chemical bonds
dc.subject Complexation
dc.subject Electronic properties
dc.subject Nuclear magnetic resonance spectroscopy
dc.subject Polycyclic aromatic hydrocarbons
dc.subject Quantum chemistry
dc.subject Spectroscopic analysis
dc.subject Absorption characteristics
dc.subject Diazo couplings
dc.subject Electronic and optical properties
dc.subject Structural and electronic properties
dc.subject Visible absorption spectra
dc.subject Optical properties
dc.title Disazo dyes containing pyrazole and indole moieties: Synthesis, characterization, absorption characteristics, theoretical calculations, structural and electronic properties
dc.type Article
dc.relation.journal Journal of Molecular Liquids
dc.contributor.authorID 0000-0002-9837-2819
dc.contributor.authorID 0000-0002-7027-3667
dc.identifier.volume 215
dc.identifier.startpage 647
dc.identifier.endpage 655
dc.relation.publicationCategory Uluslararası Hakemli Dergi
dc.identifier.index Scopus
dc.identifier.index WOS


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