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. Babur
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.accessioned2019-10-27T23:11:50Z
dc.date.available2019-10-27T23:11:50Z
dc.date.issued2016
dc.departmentEge Üniversitesien_US
dc.description.abstractA 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 (CIAO) C-13 NMR and H-1 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-DFF method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFF 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. (C) 2015 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2015.07.058en_US
dc.identifier.endpage17en_US
dc.identifier.issn1386-1425
dc.identifier.pmid26186392en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage8en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2015.07.058
dc.identifier.urihttps://hdl.handle.net/11454/53135
dc.identifier.volume152en_US
dc.identifier.wosWOS:000365367100002en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_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.subjectDFTen_US
dc.subjectTPBAen_US
dc.subjectVibrational assignmentsen_US
dc.subjectNBOen_US
dc.subjectNMRen_US
dc.subjectThermodynamic propertiesen_US
dc.titleSynthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approachen_US
dc.typeArticleen_US

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