Structural and vibrational spectroscopy investigation of the 5-[(diphenyl) amino] isophthalic acid molecule

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dc.contributor.authorKurt M.
dc.contributor.authorŞaş E.B.
dc.contributor.authorCan M.
dc.contributor.authorOkur S.
dc.contributor.authorIcli S.
dc.contributor.authorDemic S.
dc.date.accessioned2019-10-27T08:22:39Z
dc.date.available2019-10-27T08:22:39Z
dc.date.issued2014
dc.departmentEge Üniversitesien_US
dc.descriptionEuropean Society of Computational Methods in Sciences, Engineering and Technology (ESCMSET)en_US
dc.descriptionInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 -- 4 April 2014 through 7 April 2014 -- 112227en_US
dc.description.abstractThe molecular structure and vibrations of 5-(diphenyl) amino] isophthalic acid (DPIFA) were investigated by different spectroscopic techniques (such as infrared and Raman). FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. HOMO-LUMO analyses were performed. The theoretical calculations for the molecular structure and spectroscopic studies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After optimizing the geometry of the molecule, vibration wavenumbers and fundamental vibrations wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra. © 2014 AIP Publishing LLC.en_US
dc.identifier.doi10.1063/1.4897708
dc.identifier.endpage173en_US
dc.identifier.isbn9780735412552
dc.identifier.issn0094243X
dc.identifier.issn0094-243Xen_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage171en_US
dc.identifier.urihttps://doi.org/10.1063/1.4897708
dc.identifier.urihttps://hdl.handle.net/11454/26294
dc.identifier.volume1618en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherAmerican Institute of Physics Inc.en_US
dc.relation.ispartofAIP Conference Proceedingsen_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject5-[(diphenyl) amino] isophthalic acid (DPIFA)en_US
dc.subjectDFTen_US
dc.subjectdispersive Ramanen_US
dc.subjectFT-IRen_US
dc.subjectFT-Ramanen_US
dc.subjectHOMO-LUMOen_US
dc.subjectUVen_US
dc.titleStructural and vibrational spectroscopy investigation of the 5-[(diphenyl) amino] isophthalic acid moleculeen_US
dc.typeConference Objecten_US

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