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dc.contributor.authorKarabacak M.
dc.contributor.authorSinha L.
dc.contributor.authorPrasad O.
dc.contributor.authorAsiri A.M.
dc.contributor.authorCinar M.
dc.date.accessioned20.04.201910:49:12
dc.date.accessioned2019-04-20T21:44:33Z
dc.date.available20.04.201910:49:12
dc.date.available2019-04-20T21:44:33Z
dc.date.issued2013
dc.identifier.issn1386-1425
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2013.06.092
dc.identifier.urihttps://hdl.handle.net/20.500.12403/882
dc.description.abstractThe solid state Fourier transform infrared (FT-IR) and FT-Raman spectra of Acenaphthene-5-boronic acid (AN-5-BA), have been recorded in the range 4000-400 cm1 and 4000-10 cm 1, respectively. Density functional theory (DFT), with the B3LYP functional was used for the optimization of the ground state geometry and simulation of the infrared and Raman spectra of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes and the normal modes were assigned by a scaled quantum mechanical (SQM) force field approach. Hydrogen-bonded dimer of AN-5-BA, optimized by counterpoise correction, has also been studied by B3LYP at the 6-311++G(d,p) level and the effects of molecular association through O-H·O hydrogen bonding have been discussed. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by Gauge-Including Atomic Orbital (GIAO) method. Natural bond orbital (NBO) analysis has been applied to study stability of the molecule arising from charge delocalization. UV spectrum of the title compound was also recorded and the electronic properties, such as frontier orbitals, and band gap energies were measured by TD-DFT approach. The first order hyperpolarizability (?), its components and associated properties such as average polarizability and anisotropy of the polarizability (? and ??) of AN-5-BA was calculated using the finite-field approach. © 2013 Elsevier B.V. All rights reserved.en_US
dc.language.isoengen_US
dc.publisherElsevier B.V.
dc.relation.isversionof10.1016/j.saa.2013.06.092
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAcenaphthene-5-boronic acid
dc.subjectFT-IR
dc.subjectFT-Raman
dc.subjectHyperpolarizability
dc.subjectNBO
dc.subjectNMR and UV-vis. spectrum
dc.subjectVibrational analysis
dc.subjectChemical analysis
dc.subjectChemical bonds
dc.subjectDimers
dc.subjectElectronic properties
dc.subjectEnergy gap
dc.subjectGround state
dc.subjectHydrogen bonds
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectPolarization
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectRaman scattering
dc.subjectUltraviolet spectroscopy
dc.subjectVibrations (mechanical)
dc.subjectBoronic acid
dc.subjectFirst-order hyperpolarizability
dc.subjectFT-Raman
dc.subjectGauge-including atomic orbitals
dc.subjectHyper-polarizability
dc.subjectNatural bond orbital analysis
dc.subjectNuclear magnetic resonance chemical shifts
dc.subjectVibrational analysis
dc.subjectDensity functional theory
dc.subjectacenaphthene
dc.subjectacenaphthene derivative
dc.subjectdimethyl sulfoxide
dc.subjectAcenaphthene-5-boronic acid
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectconformation
dc.subjectdimerization
dc.subjectelectron
dc.subjectFT-IR
dc.subjectFT-Raman
dc.subjecthydrogen bond
dc.subjectHyperpolarizability
dc.subjectinfrared spectroscopy
dc.subjectlight related phenomena
dc.subjectNBO
dc.subjectNMR and UV-vis. spectrum
dc.subjectnonlinear system
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectRaman spectrometry
dc.subjectsolution and solubility
dc.subjectthermodynamics
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectVibrational analysis
dc.subjectAcenaphthene-5-boronic acid
dc.subjectFT-IR
dc.subjectFT-Raman
dc.subjectHyperpolarizability
dc.subjectNBO
dc.subjectNMR and UV-vis. spectrum
dc.subjectVibrational analysis
dc.subjectAcenaphthenes
dc.subjectDimerization
dc.subjectDimethyl Sulfoxide
dc.subjectElectrons
dc.subjectHydrogen Bonding
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectNonlinear Dynamics
dc.subjectOptical Phenomena
dc.subjectSolutions
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectThermodynamics
dc.subjectVibration
dc.subjectAcenaphthene-5-boronic acid
dc.subjectFT-IR
dc.subjectFT-Raman
dc.subjectHyperpolarizability
dc.subjectNBO
dc.subjectNMR and UV-vis. spectrum
dc.subjectVibrational analysis
dc.subjectChemical analysis
dc.subjectChemical bonds
dc.subjectDimers
dc.subjectElectronic properties
dc.subjectEnergy gap
dc.subjectGround state
dc.subjectHydrogen bonds
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectPolarization
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectRaman scattering
dc.subjectUltraviolet spectroscopy
dc.subjectVibrations (mechanical)
dc.subjectBoronic acid
dc.subjectFirst-order hyperpolarizability
dc.subjectFT-Raman
dc.subjectGauge-including atomic orbitals
dc.subjectHyper-polarizability
dc.subjectNatural bond orbital analysis
dc.subjectNuclear magnetic resonance chemical shifts
dc.subjectVibrational analysis
dc.subjectDensity functional theory
dc.subjectacenaphthene
dc.subjectacenaphthene derivative
dc.subjectdimethyl sulfoxide
dc.subjectAcenaphthene-5-boronic acid
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectconformation
dc.subjectdimerization
dc.subjectelectron
dc.subjectFT-IR
dc.subjectFT-Raman
dc.subjecthydrogen bond
dc.subjectHyperpolarizability
dc.subjectinfrared spectroscopy
dc.subjectlight related phenomena
dc.subjectNBO
dc.subjectNMR and UV-vis. spectrum
dc.subjectnonlinear system
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectRaman spectrometry
dc.subjectsolution and solubility
dc.subjectthermodynamics
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectVibrational analysis
dc.subjectAcenaphthene-5-boronic acid
dc.subjectFT-IR
dc.subjectFT-Raman
dc.subjectHyperpolarizability
dc.subjectNBO
dc.subjectNMR and UV-vis. spectrum
dc.subjectVibrational analysis
dc.subjectAcenaphthenes
dc.subjectDimerization
dc.subjectDimethyl Sulfoxide
dc.subjectElectrons
dc.subjectHydrogen Bonding
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectNonlinear Dynamics
dc.subjectOptical Phenomena
dc.subjectSolutions
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectThermodynamics
dc.subjectVibration
dc.titleAn experimental and theoretical investigation of Acenaphthene-5-boronic acid: Conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectraen_US
dc.typearticleen_US
dc.relation.journalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopyen_US
dc.contributor.departmentBayburt Universityen_US
dc.contributor.authorID23060992300
dc.contributor.authorID55765510300
dc.contributor.authorID8702796400
dc.contributor.authorID6701506021
dc.contributor.authorID15764678000
dc.identifier.volume115
dc.identifier.startpage753
dc.identifier.endpage766
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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