Cinar M.Yildiz N.Karabacak M.Kurt M.20.04.20192019-04-2020.04.20192019-04-2020131386-1425https://dx.doi.org/10.1016/j.saa.2012.12.009https://hdl.handle.net/20.500.12403/866The optimized geometrical structure, vibrational and electronic transitions, chemical shifts and nonlinear optical properties of 2-(4-hydroxyphenylazo)benzoic acid (HABA) compound were presented in this study. The ground state geometrical structure and vibrational wavenumbers were carried out by using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. The vibrational spectra of title compound were recorded in solid state with FT-IR and FT-Raman spectrometry in the range of 4000-400 cm -1 and 4000-10 cm -1 ; respectively. The fundamental assignments were done on the basis of the recorded spectra and total energy distribution (TED) of the vibrational modes. The 1 H and 13 C NMR spectra were recorded in deuterated DMSO solution, and gauge-invariant atomic orbitals (GIAOs) method was used to predict the isotropic chemical shifts. The UV-Vis absorption spectra of the compound were observed in the range of 200-800 nm in ethanol, methanol and water solvents. To investigate the nonlinear optical properties, the polarizability, anisotropy of polarizability and molecular first hyperpolarizability were computed. A detailed description of spectroscopic behaviors of compound was given based on the comparison of experimental measurements and theoretical computations. © 2012 Elsevier B.V. All rights reserved.enginfo:eu-repo/semantics/closedAccess2-(4-Hydroxyphenylazo)benzoic acidQuantum chemical calculationsSpectroscopic characterizationAtomic orbitalBasis setsDensity functionalsElectronic transitionExperimental measurementsExperimental techniquesFirst hyperpolarizabilitiesFT-RamanGeometrical structureIsotropic chemical shiftsNMR spectrumNon-linear opticalNon-linear optical propertiesPolarizabilitiesQuantum chemical calculationsSpectroscopic behaviorSpectroscopic characterizationTitle compoundsTotal energy distributionsUV-VIS absorption spectraVibrational modesVibrational wavenumbersWater solventsBenzoic acidChemical shiftEthanolGeometryMethanolNonlinear opticsNuclear magnetic resonance spectroscopyOrganic solventsPolarizationSpectrometryUltraviolet spectroscopyQuantum chemistry2 (4 hydroxyphenylazo)benzoic acidazo compoundarticlechemical structurechemistryinfrared spectroscopynuclear magnetic resonance spectroscopyquantum theoryRaman spectrometryAzo CompoundsMagnetic Resonance SpectroscopyModels, MolecularQuantum TheorySpectroscopy, Fourier Transform InfraredSpectrum Analysis, Raman2-(4-Hydroxyphenylazo)benzoic acidQuantum chemical calculationsSpectroscopic characterizationAtomic orbitalBasis setsDensity functionalsElectronic transitionExperimental measurementsExperimental techniquesFirst hyperpolarizabilitiesFT-RamanGeometrical structureIsotropic chemical shiftsNMR spectrumNon-linear opticalNon-linear optical propertiesPolarizabilitiesQuantum chemical calculationsSpectroscopic behaviorSpectroscopic characterizationTitle compoundsTotal energy distributionsUV-VIS absorption spectraVibrational modesVibrational wavenumbersWater solventsBenzoic acidChemical shiftEthanolGeometryMethanolNonlinear opticsNuclear magnetic resonance spectroscopyOrganic solventsPolarizationSpectrometryUltraviolet spectroscopyQuantum chemistry2 (4 hydroxyphenylazo)benzoic acidazo compoundarticlechemical structurechemistryinfrared spectroscopynuclear magnetic resonance spectroscopyquantum theoryRaman spectrometryAzo CompoundsMagnetic Resonance SpectroscopyModels, MolecularQuantum TheorySpectroscopy, Fourier Transform InfraredSpectrum Analysis, Ramanarticle1058087