Synthesis, crystal structure, spectroscopic studies and Ab-initio calculations on third-order optical nonlinearity of a five-coordinate chloroiron(III) complex

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dc.contributor.authorKarakas, Asli
dc.contributor.authorDonmez, Emine
dc.contributor.authorKara, Hulya
dc.contributor.authorElmali, Ayhan
dc.date.accessioned2020-03-26T17:18:20Z
dc.date.available2020-03-26T17:18:20Z
dc.date.issued2007
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractA five-coordinate chloroiron(III) complex has been synthesized and characterized by X-ray diffraction analysis and UV-Vis spectroscopy. The maximum one-photon absorption ( OPA) wavelengths recorded by both linear optical measurements and quantum mechanical computations using the configuration interaction ( CI) method are estimated to be shorter than 400 nm in the UV region, showing good optical transparency to visible light. To investigate the microscopic third-order nonlinear optical ( NLO) behavior of the title compound, we have computed both dispersion-free ( static) and also frequency-dependent( dynamic) linear polarizabilities (alpha) and second hyperpolarizabilities (gamma) at lambda = 825 - 1125 nm and 1050 - 1600 nm wavelength areas using the time- dependent Hartree - Fock ( TDHF) method. The ab- initio calculation results with non- zero values on ( hyper) polarizabilities indicate that the synthesized molecule might possess microscopic third- order NLO phenomena.en_US
dc.identifier.doi10.1142/S0218863507003755en_US
dc.identifier.endpage341en_US
dc.identifier.issn0218-8635en_US
dc.identifier.issn1793-6624en_US
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage329en_US
dc.identifier.urihttps://dx.doi.org/10.1142/S0218863507003755
dc.identifier.urihttps://hdl.handle.net/20.500.12395/21640
dc.identifier.volume16en_US
dc.identifier.wosWOS:000251004100006en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWORLD SCIENTIFIC PUBL CO PTE LTDen_US
dc.relation.ispartofJOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALSen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectray diffractionen_US
dc.subjectUV-Visen_US
dc.subjecttime-dependent Hartree-Focken_US
dc.subjectconfiguration interactionen_US
dc.subjectthird-order optical nonlinearityen_US
dc.titleSynthesis, crystal structure, spectroscopic studies and Ab-initio calculations on third-order optical nonlinearity of a five-coordinate chloroiron(III) complexen_US
dc.typeArticleen_US

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