Identification of structural and spectral features of synthesized cyano-stilbene dye derivatives: A comparative experimental and DFT study
Küçük Resim Yok
Tarih
2014
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The 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.
Açıklama
Anahtar Kelimeler
Cyano-stilbenes, DFT, FT-IR, FT-Raman and UV spectra, Spectroscopic identification, Electronic properties, Monomers, Quantum theory, Ultraviolet spectroscopy, Cyano-stilbenes, DFT, FT-IR, Spectroscopic identification, UV spectrum, Density functional theory, coloring agent, stilbene derivative, article, chemical structure, chemistry, comparative study, conformation, Cyano-stilbenes, DFT, FT-IR, FT-Raman and UV spectra, infrared spectroscopy, Raman spectrometry, Spectroscopic identification, ultraviolet spectrophotometry, Cyano-stilbenes, DFT, FT-IR, FT-Raman and UV spectra, Spectroscopic identification, Coloring Agents, Models, Molecular, Molecular Conformation, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, Stilbenes, Cyano-stilbenes, DFT, FT-IR, FT-Raman and UV spectra, Spectroscopic identification, Electronic properties, Monomers, Quantum theory, Ultraviolet spectroscopy, Cyano-stilbenes, DFT, FT-IR, Spectroscopic identification, UV spectrum, Density functional theory, coloring agent, stilbene derivative, article, chemical structure, chemistry, comparative study, conformation, Cyano-stilbenes, DFT, FT-IR, FT-Raman and UV spectra, infrared spectroscopy, Raman spectrometry, Spectroscopic identification, ultraviolet spectrophotometry, Cyano-stilbenes, DFT, FT-IR, FT-Raman and UV spectra, Spectroscopic identification, Coloring Agents, Models, Molecular, Molecular Conformation, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, Stilbenes
Kaynak
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
120
