Structure, Spectroscopic Study and ab initio Calculations on Third-order Nonlinear Optical Behavior of N-(2-Hydroxy-4-methoxybenzylidene)-3-nitroaniline

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dc.contributor.authorUnver, Huseyin
dc.contributor.authorKarakas, Asli
dc.contributor.authorElmali, Ayhan
dc.contributor.authorDurlu, T. Nuri
dc.date.accessioned2020-03-26T17:27:50Z
dc.date.available2020-03-26T17:27:50Z
dc.date.issued2008
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractN-(2-hydroxy-4-methoxybenzylidene)-3-nitroaniline (1) has been synthesized and characterized by X-ray diffraction analysis, FTIR and (1)H NMR spectroscopy. The maximum one-photon absorption (OPA) wavelengths recorded by quantum mechanical computations using a configuration interaction (CI) method are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. We have computed both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (alpha) and second hyperpolarizabilities (gamma) by using the time-dependent Hartree-Fock (TDHF) method to provide an insight into the microscopic third-order nonlinear optical (NLO) behavior of the title compound. 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.endpage1320en_US
dc.identifier.issn0932-0776en_US
dc.identifier.issue11en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage1315en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12395/22656
dc.identifier.volume63en_US
dc.identifier.wosWOS:000262165600010en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherVERLAG Z NATURFORSCHen_US
dc.relation.ispartofZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCESen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectNonlinear Optical Behavioren_US
dc.subjectUV/Vis Spectroscopyen_US
dc.subjectFTIRen_US
dc.subject(1)H NMRen_US
dc.subjectHyperpolarizabilityen_US
dc.titleStructure, Spectroscopic Study and ab initio Calculations on Third-order Nonlinear Optical Behavior of N-(2-Hydroxy-4-methoxybenzylidene)-3-nitroanilineen_US
dc.typeArticleen_US

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