title: Identification of structural and spectral features of synthesized cyano-stilbene dye derivatives: a comparative experimental and DFT study.
abstract: 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.
authors.affiliation: Department of Mechatronics Engineering, H.F.T. Technology Faculty, Celal Bayar University, 45400 Turgutlu, Manisa, Turkey. Electronic address: mehmet.karabacak@cbu.edu.tr.
authors.forename: M
authors.initials: M
authors.lastname: Karabacak
authors.affiliation: Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia; Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
authors.forename: A M
authors.initials: AM
authors.lastname: Asiri
authors.affiliation: Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
authors.forename: A O
authors.initials: AO
authors.lastname: Al-Youbi
authors.affiliation: Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
authors.forename: A H
authors.initials: AH
authors.lastname: Qusti
authors.affiliation: Department of Science Education, Bayburt University, 69000 Bayburt, Turkey.
authors.forename: M
authors.initials: M
authors.lastname: Cinar
mesh_terms: D004396:Coloring Agents / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013267:Stilbenes / Q000737:chemistry*
chemical_list: D004396:Coloring Agents; D013267:Stilbenes
keywords: Cyano-stilbenes; DFT; FT-IR; FT-Raman and UV spectra; Spectroscopic identification