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

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dc.contributor.authorKarabacak M.
dc.contributor.authorCinar M.
dc.contributor.authorKurt M.
dc.contributor.authorChinna Babu P.
dc.contributor.authorSundaraganesan N.
dc.date.accessioned2024-07-22T08:18:48Z
dc.date.available2024-07-22T08:18:48Z
dc.date.issued2013
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.
dc.identifier.DOI-ID10.1016/j.saa.2013.05.086
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17429
dc.language.isoEnglish
dc.publisherElsevier B.V.
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 acid
dc.typeArticle

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