Synthesis, structure, linear and third-order nonlinear optical behavior of N-(3-hydroxybenzalidene)4-bromoaniline

dc.contributor.authorKarakas, Asli
dc.contributor.authorUenver, Hueseyin
dc.contributor.authorElmali, Ayhan
dc.date.accessioned2020-03-26T17:27:56Z
dc.date.available2020-03-26T17:27:56Z
dc.date.issued2008
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractN-(3-Hydroxybenzalidene)4-bromoaniline has been synthesized. Its crystal structure has been determined by X-ray diffraction analysis. To investigate 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 time-dependent Hartree-Fock (TDHF) method. The one-photon absorption (OPA) characterization has been theoretically obtained by means of configuration interaction (CI) method. The maximum OPA wavelengths are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. According to ab-initio calculation results on (hyper)polarizabilities, the synthesized molecule exhibits second hyperpolarizabilities with non-zero values, and it might have microscopic third-order NLO behavior. (C) 2007 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molstruc.2007.07.030en_US
dc.identifier.endpage157en_US
dc.identifier.issn0022-2860en_US
dc.identifier.issue01.03.2020en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage152en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2007.07.030
dc.identifier.urihttps://hdl.handle.net/20.500.12395/22680
dc.identifier.volume877en_US
dc.identifier.wosWOS:000255605200020en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.relation.ispartofJOURNAL OF MOLECULAR STRUCTUREen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectone-photon absorptionen_US
dc.subjectstatic second hyperpolarizabilityen_US
dc.subjectdynamic second hyperpolarizabilityen_US
dc.subjecttime-dependent hartree-focken_US
dc.subjectconfiguration interactionen_US
dc.titleSynthesis, structure, linear and third-order nonlinear optical behavior of N-(3-hydroxybenzalidene)4-bromoanilineen_US
dc.typeArticleen_US

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