Synthesis, FT-IR, FT-Raman, dispersive Raman and NMR spectroscopic study of a host molecule which potential applications in sensor devices

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dc.contributor.authorKurt, M.
dc.contributor.authorKarabacak, M.
dc.contributor.authorOkur, S.
dc.contributor.authorSayin, S.
dc.contributor.authorYilmaz, M.
dc.contributor.authorSundaraganesan, N.
dc.date.accessioned2020-03-26T18:31:31Z
dc.date.available2020-03-26T18:31:31Z
dc.date.issued2012
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractThe solid phase FT-IR, FT-Raman and dispersive Raman spectra of the host molecule which potential applications in sensor devices have been recorded in the region 400-4000 and 50-3500 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFF) using B3LYP method with 6-31G(d) basis set. The vibrational frequencies were calculated for the studied molecule by DFT method, and compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. Finally the calculation results were applied to simulate infrared and Raman spectra of the compound. Obtained these spectra also showed good agreement with observed spectra. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizability and first hyperpolarizability of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipTubitak (Turkish Scientific Association)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [TBAG 109T240]en_US
dc.description.sponsorshipThis research was supported by Tubitak (Turkish Scientific Association) under project numbers TBAG 109T240.en_US
dc.identifier.doi10.1016/j.saa.2012.03.070en_US
dc.identifier.endpage133en_US
dc.identifier.issn1386-1425en_US
dc.identifier.pmid22522295en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage126en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2012.03.070
dc.identifier.urihttps://hdl.handle.net/20.500.12395/28466
dc.identifier.volume94en_US
dc.identifier.wosWOS:000305853700018en_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.selcuk20240510_oaigen_US
dc.subjectFT-IRen_US
dc.subjectFT-Ramanen_US
dc.subjectDispersive Ramanen_US
dc.subjectNMRen_US
dc.subjectDFTen_US
dc.titleSynthesis, FT-IR, FT-Raman, dispersive Raman and NMR spectroscopic study of a host molecule which potential applications in sensor devicesen_US
dc.typeArticleen_US

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