Experimental and theoretical FTiR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid

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dc.authorid23060992300
dc.authorid15764678000
dc.authorid7003543464
dc.authorid37101439100
dc.authorid6602536602
dc.contributor.authorKarabacak M.
dc.contributor.authorCinar M.
dc.contributor.authorKurt M.
dc.contributor.authorChinna Babu P.
dc.contributor.authorSundaraganesan N.
dc.date.accessioned20.04.201910:49:12
dc.date.accessioned2019-04-20T21:44:32Z
dc.date.available20.04.201910:49:12
dc.date.available2019-04-20T21:44:32Z
dc.date.issued2013
dc.departmentBayburt Üniversitesien_US
dc.description.abstractThe title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTiR, FT-Raman, NMR and UV-Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and iR intensities of 1PCA were calculated by DFT method with 6-311G(d, p) basis set. The assignments of the fundamentals were proposed on the basis of total energy distribution (TED) calculations. The calculated 13C and 1H NMR chemical shifts using gauge including atomic orbitals (GiAOs) approach are in good agreement with the observed chemical shifts. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. Using TD-DFT method, the electronic transitions have been compared with the experimental wavelengths. The molecular electrostatic potential map was used for prediction of possible hydrogen and oxygen bonding sites 1PCA molecule. © 2013 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2013.05.086
dc.identifier.endpage519
dc.identifier.issn1386-1425
dc.identifier.pmid23792291en_US
dc.identifier.scopus2-s2.0-84962439746en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage509
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2013.05.086
dc.identifier.urihttps://hdl.handle.net/20.500.12403/878
dc.identifier.volume114
dc.identifier.wosWOS:000323396800065en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevier B.V.
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.subject1-Pyrenecarboxylic acid
dc.subjectDFT
dc.subjectElectronic properties
dc.subjectNLO
dc.subjectNMR
dc.subjectVibrational Spectra
dc.subjectChemical bonds
dc.subjectChemical shift
dc.subjectElectronic properties
dc.subjectMolecular oxygen
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectQuantum chemistry
dc.subjectRaman spectroscopy
dc.subjectSpectrum analysis
dc.subjectVibrational spectra
dc.subjectElectronic transition
dc.subjectFirst-order hyperpolarizability
dc.subjectGauge-including atomic orbitals
dc.subjectMolecular electrostatic potentials
dc.subjectMolecular geometries
dc.subjectNMR chemical shifts
dc.subjectTotal energy distributions
dc.subjectUV-vis spectral analysis
dc.subjectSpectroscopic analysis
dc.subject1-Pyrenecarboxylic acid
dc.subjectDFT
dc.subjectElectronic properties
dc.subjectNLO
dc.subjectNMR
dc.subjectVibrational Spectra
dc.subjectChemical bonds
dc.subjectChemical shift
dc.subjectElectronic properties
dc.subjectMolecular oxygen
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectQuantum chemistry
dc.subjectRaman spectroscopy
dc.subjectSpectrum analysis
dc.subjectVibrational spectra
dc.subjectElectronic transition
dc.subjectFirst-order hyperpolarizability
dc.subjectGauge-including atomic orbitals
dc.subjectMolecular electrostatic potentials
dc.subjectMolecular geometries
dc.subjectNMR chemical shifts
dc.subjectTotal energy distributions
dc.subjectUV-vis spectral analysis
dc.subjectSpectroscopic analysis
dc.titleExperimental and theoretical FTiR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic aciden_US
dc.typeArticleen_US

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