Determination of conformational and spectroscopic features of ethyl trans-alfa-cyano-3-indole-acrylate compound: An experimental and quantum chemical study

Basit Öğe Kaydı
dc.authorid15764678000
dc.authorid23060992300
dc.contributor.authorCinar M.
dc.contributor.authorKarabacak M.
dc.date.accessioned20.04.201910:49:12
dc.date.accessioned2019-04-20T21:44:29Z
dc.date.available20.04.201910:49:12
dc.date.available2019-04-20T21:44:29Z
dc.date.issued2013
dc.departmentBayburt Üniversitesien_US
dc.description.abstractThe optimized geometrical structure, vibrational and electronic transitions, chemical shifts and non-linear optical properties of ethyl trans-alfa-cyano-3-indole-acrylate (C14H12N 2O2) 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) as basis set. The vibrational spectra of title compound were recorded in solid state with FT-IR and FT-Raman in the range of 4000-400 cm-1 and 4000-10 cm -1, respectively. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The 1H, 13C and DEPT NMR spectra were recorded in DMSO solution, and gauge-invariant atomic orbitals (GIAO) method was used to predict the isotropic chemical shifts. The UV-Vis absorption spectra of the compound were recorded in the range of 200-800 nm in various solvents of different polarity (acetone, benzene, chlorobenzene, chloroform, DMSO, ethanol, methanol and toluene). Solvent effects were calculated using TD-DFT and CIS method. To investigate the non-linear 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.2012.11.059
dc.identifier.endpage436
dc.identifier.issn1386-1425
dc.identifier.pmid23274474en_US
dc.identifier.scopus2-s2.0-84871566715en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage428
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2012.11.059
dc.identifier.urihttps://hdl.handle.net/20.500.12403/867
dc.identifier.volume104
dc.identifier.wosWOS:000315557800054en_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.subjectDFT, TD-DFT and CIS method
dc.subjectEthyl trans-alfa-cyano-3-indole-acrylate
dc.subjectFT-IR and FT-Raman spectra
dc.subjectNMR and UV-Vis spectra
dc.subjectAtomic orbital
dc.subjectBasis sets
dc.subjectDensity functionals
dc.subjectDFT, TD-DFT and CIS method
dc.subjectElectronic transition
dc.subjectEthyl trans-alfa-cyano-3-indole-acrylate
dc.subjectExperimental measurements
dc.subjectFirst hyperpolarizabilities
dc.subjectFT-Raman
dc.subjectFTIR and FT-Raman spectra
dc.subjectGeometrical structure
dc.subjectIsotropic chemical shifts
dc.subjectNMR spectrum
dc.subjectNon-linear optical properties
dc.subjectPolarizabilities
dc.subjectQuantum chemical studies
dc.subjectQuantum mechanical
dc.subjectSolvent effects
dc.subjectSpectroscopic behavior
dc.subjectSpectroscopic features
dc.subjectTitle compounds
dc.subjectTotal energy distributions
dc.subjectUV-VIS absorption spectra
dc.subjectUV-vis spectra
dc.subjectVibrational modes
dc.subjectVibrational wavenumbers
dc.subjectAcetone
dc.subjectBenzene
dc.subjectChemical shift
dc.subjectEthanol
dc.subjectGeometry
dc.subjectMethanol
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectOptical properties
dc.subjectPolarization
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectToluene
dc.subjectUltraviolet spectroscopy
dc.subjectOrganic solvents
dc.subjectacrylic acid
dc.subjectacrylic acid derivative
dc.subjectalcohol
dc.subjectethyl trans alfa cyano 3 indole acrylate
dc.subjectethyl trans-alfa-cyano-3-indole-acrylate
dc.subjectindole derivative
dc.subjectmethanol
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectcomputer simulation
dc.subjectconformation
dc.subjectelectron
dc.subjectinfrared spectroscopy
dc.subjectnonlinear system
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectsolution and solubility
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectAcrylates
dc.subjectComputer Simulation
dc.subjectElectrons
dc.subjectEthanol
dc.subjectIndoles
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectMethanol
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectNonlinear Dynamics
dc.subjectQuantum Theory
dc.subjectSolutions
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectVibration
dc.subjectDFT, TD-DFT and CIS method
dc.subjectEthyl trans-alfa-cyano-3-indole-acrylate
dc.subjectFT-IR and FT-Raman spectra
dc.subjectNMR and UV-Vis spectra
dc.subjectAtomic orbital
dc.subjectBasis sets
dc.subjectDensity functionals
dc.subjectDFT, TD-DFT and CIS method
dc.subjectElectronic transition
dc.subjectEthyl trans-alfa-cyano-3-indole-acrylate
dc.subjectExperimental measurements
dc.subjectFirst hyperpolarizabilities
dc.subjectFT-Raman
dc.subjectFTIR and FT-Raman spectra
dc.subjectGeometrical structure
dc.subjectIsotropic chemical shifts
dc.subjectNMR spectrum
dc.subjectNon-linear optical properties
dc.subjectPolarizabilities
dc.subjectQuantum chemical studies
dc.subjectQuantum mechanical
dc.subjectSolvent effects
dc.subjectSpectroscopic behavior
dc.subjectSpectroscopic features
dc.subjectTitle compounds
dc.subjectTotal energy distributions
dc.subjectUV-VIS absorption spectra
dc.subjectUV-vis spectra
dc.subjectVibrational modes
dc.subjectVibrational wavenumbers
dc.subjectAcetone
dc.subjectBenzene
dc.subjectChemical shift
dc.subjectEthanol
dc.subjectGeometry
dc.subjectMethanol
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectOptical properties
dc.subjectPolarization
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectToluene
dc.subjectUltraviolet spectroscopy
dc.subjectOrganic solvents
dc.subjectacrylic acid
dc.subjectacrylic acid derivative
dc.subjectalcohol
dc.subjectethyl trans alfa cyano 3 indole acrylate
dc.subjectethyl trans-alfa-cyano-3-indole-acrylate
dc.subjectindole derivative
dc.subjectmethanol
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectcomputer simulation
dc.subjectconformation
dc.subjectelectron
dc.subjectinfrared spectroscopy
dc.subjectnonlinear system
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectsolution and solubility
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectAcrylates
dc.subjectComputer Simulation
dc.subjectElectrons
dc.subjectEthanol
dc.subjectIndoles
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectMethanol
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectNonlinear Dynamics
dc.subjectQuantum Theory
dc.subjectSolutions
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectVibration
dc.titleDetermination of conformational and spectroscopic features of ethyl trans-alfa-cyano-3-indole-acrylate compound: An experimental and quantum chemical studyen_US
dc.typeArticleen_US

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