Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations

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dc.authorid15764678000
dc.authorid8558389300
dc.authorid23060992300
dc.authorid7003543464
dc.contributor.authorCinar M.
dc.contributor.authorYildiz N.
dc.contributor.authorKarabacak M.
dc.contributor.authorKurt M.
dc.date.accessioned20.04.201910:49:12
dc.date.accessioned2019-04-20T21:44:28Z
dc.date.available20.04.201910:49:12
dc.date.available2019-04-20T21:44:28Z
dc.date.issued2013
dc.departmentBayburt Üniversitesien_US
dc.description.abstractThe 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.en_US
dc.identifier.doi10.1016/j.saa.2012.12.009
dc.identifier.endpage87
dc.identifier.issn1386-1425
dc.identifier.pmid23295214en_US
dc.identifier.scopus2-s2.0-84871889454en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage80
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2012.12.009
dc.identifier.urihttps://hdl.handle.net/20.500.12403/866
dc.identifier.volume105
dc.identifier.wosWOS:000317545400015en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
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.subject2-(4-Hydroxyphenylazo)benzoic acid
dc.subjectQuantum chemical calculations
dc.subjectSpectroscopic characterization
dc.subjectAtomic orbital
dc.subjectBasis sets
dc.subjectDensity functionals
dc.subjectElectronic transition
dc.subjectExperimental measurements
dc.subjectExperimental techniques
dc.subjectFirst hyperpolarizabilities
dc.subjectFT-Raman
dc.subjectGeometrical structure
dc.subjectIsotropic chemical shifts
dc.subjectNMR spectrum
dc.subjectNon-linear optical
dc.subjectNon-linear optical properties
dc.subjectPolarizabilities
dc.subjectQuantum chemical calculations
dc.subjectSpectroscopic behavior
dc.subjectSpectroscopic characterization
dc.subjectTitle compounds
dc.subjectTotal energy distributions
dc.subjectUV-VIS absorption spectra
dc.subjectVibrational modes
dc.subjectVibrational wavenumbers
dc.subjectWater solvents
dc.subjectBenzoic acid
dc.subjectChemical shift
dc.subjectEthanol
dc.subjectGeometry
dc.subjectMethanol
dc.subjectNonlinear optics
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectOrganic solvents
dc.subjectPolarization
dc.subjectSpectrometry
dc.subjectUltraviolet spectroscopy
dc.subjectQuantum chemistry
dc.subject2 (4 hydroxyphenylazo)benzoic acid
dc.subjectazo compound
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectinfrared spectroscopy
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectAzo Compounds
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectQuantum Theory
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subject2-(4-Hydroxyphenylazo)benzoic acid
dc.subjectQuantum chemical calculations
dc.subjectSpectroscopic characterization
dc.subjectAtomic orbital
dc.subjectBasis sets
dc.subjectDensity functionals
dc.subjectElectronic transition
dc.subjectExperimental measurements
dc.subjectExperimental techniques
dc.subjectFirst hyperpolarizabilities
dc.subjectFT-Raman
dc.subjectGeometrical structure
dc.subjectIsotropic chemical shifts
dc.subjectNMR spectrum
dc.subjectNon-linear optical
dc.subjectNon-linear optical properties
dc.subjectPolarizabilities
dc.subjectQuantum chemical calculations
dc.subjectSpectroscopic behavior
dc.subjectSpectroscopic characterization
dc.subjectTitle compounds
dc.subjectTotal energy distributions
dc.subjectUV-VIS absorption spectra
dc.subjectVibrational modes
dc.subjectVibrational wavenumbers
dc.subjectWater solvents
dc.subjectBenzoic acid
dc.subjectChemical shift
dc.subjectEthanol
dc.subjectGeometry
dc.subjectMethanol
dc.subjectNonlinear optics
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectOrganic solvents
dc.subjectPolarization
dc.subjectSpectrometry
dc.subjectUltraviolet spectroscopy
dc.subjectQuantum chemistry
dc.subject2 (4 hydroxyphenylazo)benzoic acid
dc.subjectazo compound
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectinfrared spectroscopy
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectAzo Compounds
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectQuantum Theory
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.titleDetermination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculationsen_US
dc.typeArticleen_US

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