Synthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach

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dc.contributor.authorKurt M.
dc.contributor.authorSas E.B.
dc.contributor.authorCan M.
dc.contributor.authorOkur S.
dc.contributor.authorIcli S.
dc.contributor.authorDemic S.
dc.contributor.authorKarabacak M.
dc.contributor.authorJayavarthanan T.
dc.contributor.authorSundaraganesan N.
dc.date.accessioned2024-07-22T08:11:40Z
dc.date.available2024-07-22T08:11:40Z
dc.date.issued2016
dc.description.abstractAbstract A complete structural and vibrational analysis of the 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid (TPBA), was carried out by ab initio calculations, at the density functional theory (DFT) method. Molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO) 13C NMR and 1H NMR chemical shift values of (TPBA), in the ground state have been calculated by using ab initio density functional theory (DFT/B3LYP) method with 6-311G(d,p) as basis set for the first time. Comparison of the observed fundamental vibrational modes of (TPBA) and calculated results by DFT/B3LYP method indicates that B3LYP level of theory giving yield good results for quantum chemical studies. Vibrational wavenumbers obtained by the DFT/B3LYP method are in good agreement with the experimental data. The study was complemented with a natural bond orbital (NBO) analysis, to evaluate the significance of hyperconjugative interactions and electrostatic effects on such molecular structure. By using TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental one is determined. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals analysis and thermodynamic properties of TPBA were investigated using theoretical calculations. © 2015 Elsevier B.V.
dc.identifier.DOI-ID10.1016/j.saa.2015.07.058
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/15745
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectBenzoic acid
dc.subjectCalculations
dc.subjectChemical analysis
dc.subjectChemical bonds
dc.subjectChemical shift
dc.subjectElectrostatics
dc.subjectGround state
dc.subjectMolecular orbitals
dc.subjectMolecular structure
dc.subjectNuclear magnetic resonance
dc.subjectQuantum chemistry
dc.subjectThermodynamic properties
dc.subjectAb initio density functional theories (DFT)
dc.subjectDensity functional theory methods
dc.subjectDFT
dc.subjectGauge-including atomic orbitals
dc.subjectMolecular electrostatic potentials
dc.subjectNBO
dc.subjectTPBA
dc.subjectVibrational assignment
dc.subjectDensity functional theory
dc.titleSynthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach
dc.typeArticle

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