Structural and Vibrational Spectroscopy Investigation of the 5-[(diphenyl) amino] Isophthalic Acid Molecule

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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.editorSimos, TE
dc.contributor.editorKalogiratou, Z
dc.contributor.editorMonovasilis, T
dc.date.accessioned2019-10-27T22:05:34Z
dc.date.available2019-10-27T22:05:34Z
dc.date.issued2014
dc.departmentEge Üniversitesien_US
dc.descriptionInternational Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE) -- APR 04-07, 2014 -- Athens, GREECEen_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.en_US
dc.description.sponsorshipEuropean Soc Computat Methods Sci Engn & Technolen_US
dc.description.sponsorshipAhi Evra University Scientific Project Unit (BAP) [PYO-FEN.4010.14.002]en_US
dc.description.sponsorshipThis work was supported by Ahi Evra University Scientific Project Unit (BAP) with. Project No: PYO-FEN.4010.14.002,en_US
dc.identifier.doi10.1063/1.4897708
dc.identifier.endpage173en_US
dc.identifier.isbn978-0-7354-1255-2
dc.identifier.issn0094-243X
dc.identifier.startpage171en_US
dc.identifier.urihttps://doi.org/10.1063/1.4897708
dc.identifier.urihttps://hdl.handle.net/11454/48504
dc.identifier.volume1618en_US
dc.identifier.wosWOS:000346015200041en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherAmer Inst Physicsen_US
dc.relation.ispartofInternational Conference of Computational Methods in Sciences and Engineering 2014 (Iccmse 2014)en_US
dc.relation.ispartofseriesAIP Conference Proceedings
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.subjectFT-IRen_US
dc.subjectFT-Ramanen_US
dc.subjectdispersive Ramanen_US
dc.subjectUVen_US
dc.subjectHOMO-LUMOen_US
dc.titleStructural and Vibrational Spectroscopy Investigation of the 5-[(diphenyl) amino] Isophthalic Acid Moleculeen_US
dc.typeConference Objecten_US

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