Third-order nonlinear optical properties and structures of (E)-N-(4-nitrobenzylidene)-2,6-dimethylaniline and (E)-N-(4-nitrobenzylidene)-2,3-dimethylaniline

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dc.contributor.authorKarakas, Asli
dc.contributor.authorUnver, Hueseyin
dc.date.accessioned2020-03-26T18:05:27Z
dc.date.available2020-03-26T18:05:27Z
dc.date.issued2010
dc.departmentSelçuk Üniversitesien_US
dc.description.abstract(E)-N-(4-Nitrobenzylidene)-2,6-dimethylaniline (1) and (E)-N-(4-nitrobenzylidene)-2,3-dimethylaniline (2) have been synthesized. The crystal structures of both compounds have been defined by X-ray diffraction analysis. The maximum one-photon absorption (OPA) wavelengths recorded by quantum mechanical computations using a configuration interaction (Cl) method are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. To provide an insight into the microscopic third-order nonlinear optical (NLO) properties of the investigated molecules, 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 have been computed using time-dependent Hartree-Fock (TDHF) method. According to the ab initio calculation results, the title molecules exhibit second hyperpolarizabilities with non-zero values, implying microscopic third-order NLO behavior. (C) 2010 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2010.02.004en_US
dc.identifier.endpage1496en_US
dc.identifier.issn1386-1425en_US
dc.identifier.issue5en_US
dc.identifier.pmid20194047en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1492en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2010.02.004
dc.identifier.urihttps://hdl.handle.net/20.500.12395/25429
dc.identifier.volume75en_US
dc.identifier.wosWOS:000277231700018en_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.subjectNonlinear optical propertiesen_US
dc.subjectLinear polarizabilityen_US
dc.subjectSecond hyperpolarizabilityen_US
dc.subjectCrystal structureen_US
dc.subjectTDHFen_US
dc.subjectCIen_US
dc.titleThird-order nonlinear optical properties and structures of (E)-N-(4-nitrobenzylidene)-2,6-dimethylaniline and (E)-N-(4-nitrobenzylidene)-2,3-dimethylanilineen_US
dc.typeArticleen_US

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