Identification of structural and spectral features of synthesized cyano-stilbene dye derivatives: A comparative experimental and DFT study

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dc.authorid23060992300
dc.authorid6701506021
dc.authorid6505612252
dc.authorid6507681402
dc.authorid15764678000
dc.contributor.authorKarabacak M.
dc.contributor.authorAsiri A.M.
dc.contributor.authorAl-Youbi A.O.
dc.contributor.authorQusti A.H.
dc.contributor.authorCinar M.
dc.date.accessioned20.04.201910:49:12
dc.date.accessioned2019-04-20T21:44:18Z
dc.date.available20.04.201910:49:12
dc.date.available2019-04-20T21:44:18Z
dc.date.issued2014
dc.departmentBayburt Üniversitesien_US
dc.description.abstractThe synthesized three dye derivatives of cyano-stilbene monomer were identified by experimental spectroscopic techniques and density functional approach. The optimized geometrical structure, vibrational and electronic transitions along with the nonlinear optical (NLO) properties of those compounds were presented in this study. The vibrational spectra of investigated compounds were recorded in solid state with FT-IR and FT-Raman spectrometry in the range of 4000-400 cm-1 and 3600-50 cm-1, respectively. The theoretical ground state equilibrium conformations and vibrational wavenumbers were carried out by using density functional method with 6-311G(d,p) basis set. Assignments of the fundamental vibrational modes were examined on the basis of the measured data and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The UV absorption spectra of monomers were observed in the range of 200-600 nm in chloroform, acetonitrile and toluene, and time dependent DFT method was used to obtain the electronic properties. The linear polarizability and first hyperpolarizability of the studied molecules indicates that the title compounds can be used as a good nonlinear optical material. A detailed description of spectroscopic behaviors of compounds was given based on the comparison of experimental measurements and theoretical computations. © 2013 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2013.09.093
dc.identifier.endpage150
dc.identifier.issn1386-1425
dc.identifier.pmid24177881en_US
dc.identifier.scopus2-s2.0-84886486197en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage144
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2013.09.093
dc.identifier.urihttps://hdl.handle.net/20.500.12403/822
dc.identifier.volume120
dc.identifier.wosWOS:000331342500021en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevier
dc.relation.ispartofSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCyano-stilbenes
dc.subjectDFT
dc.subjectFT-IR
dc.subjectFT-Raman and UV spectra
dc.subjectSpectroscopic identification
dc.subjectElectronic properties
dc.subjectMonomers
dc.subjectQuantum theory
dc.subjectUltraviolet spectroscopy
dc.subjectCyano-stilbenes
dc.subjectDFT
dc.subjectFT-IR
dc.subjectSpectroscopic identification
dc.subjectUV spectrum
dc.subjectDensity functional theory
dc.subjectcoloring agent
dc.subjectstilbene derivative
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectcomparative study
dc.subjectconformation
dc.subjectCyano-stilbenes
dc.subjectDFT
dc.subjectFT-IR
dc.subjectFT-Raman and UV spectra
dc.subjectinfrared spectroscopy
dc.subjectRaman spectrometry
dc.subjectSpectroscopic identification
dc.subjectultraviolet spectrophotometry
dc.subjectCyano-stilbenes
dc.subjectDFT
dc.subjectFT-IR
dc.subjectFT-Raman and UV spectra
dc.subjectSpectroscopic identification
dc.subjectColoring Agents
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectStilbenes
dc.subjectCyano-stilbenes
dc.subjectDFT
dc.subjectFT-IR
dc.subjectFT-Raman and UV spectra
dc.subjectSpectroscopic identification
dc.subjectElectronic properties
dc.subjectMonomers
dc.subjectQuantum theory
dc.subjectUltraviolet spectroscopy
dc.subjectCyano-stilbenes
dc.subjectDFT
dc.subjectFT-IR
dc.subjectSpectroscopic identification
dc.subjectUV spectrum
dc.subjectDensity functional theory
dc.subjectcoloring agent
dc.subjectstilbene derivative
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectcomparative study
dc.subjectconformation
dc.subjectCyano-stilbenes
dc.subjectDFT
dc.subjectFT-IR
dc.subjectFT-Raman and UV spectra
dc.subjectinfrared spectroscopy
dc.subjectRaman spectrometry
dc.subjectSpectroscopic identification
dc.subjectultraviolet spectrophotometry
dc.subjectCyano-stilbenes
dc.subjectDFT
dc.subjectFT-IR
dc.subjectFT-Raman and UV spectra
dc.subjectSpectroscopic identification
dc.subjectColoring Agents
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectStilbenes
dc.titleIdentification of structural and spectral features of synthesized cyano-stilbene dye derivatives: A comparative experimental and DFT studyen_US
dc.typeArticleen_US

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