Synthesis and Raman spectroscopic investigation of a new self-assembly monolayer material 4-[N-phenyl-N-(3-methylphenyl)-amino]-benzoic acid for organic light-emitting devices

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dc.contributor.authorKurt, M.
dc.contributor.authorOkur, S.
dc.contributor.authorDemic, S.
dc.contributor.authorKarpagam, J.
dc.contributor.authorSundaraganesan, N.
dc.date.accessioned2019-10-27T21:37:07Z
dc.date.available2019-10-27T21:37:07Z
dc.date.issued2011
dc.departmentEge Üniversitesien_US
dc.description.abstractWe have synthesized 4-[N-phenyl-N-(3-methylphenyl)-amino]-benzoic acid (4-[PBA]) and investigated its molecular vibrations by infrared and Raman spectroscopies as well as by calculations based on the density functional theory (DFT) approach. The Fourier transform (FT) Raman, dispersive Raman and FT-IR spectra of 4-[PBA] were recorded in the solid phase. We analyzed the optimized geometric structure and energies of 4-[PBA] in the ground state. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was studied using natural bond orbital analysis. The results show that change in electron density in the sigma* and pi* antibonding orbitals and E-2 energies confirm the occurrence of intramolecular charge transfer within the molecule. Theoretical calculations were performed at the DFT level using the Gaussian 09 program. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compound, which show agreement with the observed spectra. Copyright (C) 2011 John Wiley & Sons, Ltd.en_US
dc.description.sponsorshipTUBITAK, TurkeyTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [TBAG-108T718]en_US
dc.description.sponsorshipThis work was supported by TUBITAK under Grant No. TBAG-108T718, Turkey.en_US
dc.identifier.doi10.1002/jrs.2910
dc.identifier.endpage1689en_US
dc.identifier.issn0377-0486
dc.identifier.issn0377-0486en_US
dc.identifier.issue8en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage1682en_US
dc.identifier.urihttps://doi.org/10.1002/jrs.2910
dc.identifier.urihttps://hdl.handle.net/11454/46169
dc.identifier.volume42en_US
dc.identifier.wosWOS:000294767700012en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWiley-Blackwellen_US
dc.relation.ispartofJournal of Raman Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectFT-Ramanen_US
dc.subjectdispersive Ramanen_US
dc.subjectDFTen_US
dc.subjectNBOen_US
dc.subject4-[N-phenyl-N-(3-methylphenyl)amino]-benzoic aciden_US
dc.titleSynthesis and Raman spectroscopic investigation of a new self-assembly monolayer material 4-[N-phenyl-N-(3-methylphenyl)-amino]-benzoic acid for organic light-emitting devicesen_US
dc.typeArticleen_US

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