title: A comparative study of selected disperse azo dye derivatives based on spectroscopic (FT-IR, NMR and UV-Vis) and nonlinear optical behaviors.
abstract: In the present work, a combined experimental and quantum chemical study on ground state equilibrium structure, spectroscopic and nonlinear optical properties of selected disperse azo dye molecules are reported. The vibrational transitions were identified based on the recorded FT-IR spectra in the range of 4000-400 cm(-1) for solid state, simulated IR spectra and total energy distribution (TED) of vibrational modes. The chemical shifts were determined from the results of observed (1)H and (13)C NMR spectra in chloroform and dimethylsulfoxide solution. The DFT/gauge-invariant atomic orbital (GIAO) methodology was applied to predict the magnetic properties. Electronic properties were carried out by UV-Vis spectroscopy and TD-DFT/CIS approach. The nonlinear optical (NLO) features were addressed theoretically. A detailed description of spectroscopic and NLO behaviors of studied disperse azo dyes was reported with the help of comparison of experimental measurements and theoretical calculations.
authors.affiliation: Department of Science Education, Bayburt University, 69000 Bayburt, Turkey. Electronic address: cnr.mehmet@gmail.com.
authors.forename: Mehmet
authors.initials: M
authors.lastname: Cinar
authors.affiliation: Department of Physics, Sakarya University, 54100 Sakarya, Turkey.
authors.forename: Ali
authors.initials: A
authors.lastname: Coruh
authors.affiliation: Department of Mechatronics Engineering, H.F.T. Technology Faculty, Celal Bayar University, 45400 Turgutlu, Manisa, Turkey.
authors.forename: Mehmet
authors.initials: M
authors.lastname: Karabacak
mesh_terms: D001391:Azo Compounds / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D001391:Azo Compounds; D004396:Coloring Agents
keywords: Disperse azo dyes; FT-IR; NLO; NMR; Quantum chemical calculations; UV–Vis