Comparison between Quantum Mechanical Computations of NLO Properties and Experimental Data in Selected Functionalized Azo-Dyes

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dc.contributor.authorSahraoui, B.
dc.contributor.authorKarakas, A.
dc.contributor.authorHajjaji, A.
dc.contributor.authorEl Kouari, Y.
dc.contributor.authorMigalska-Zalas, A.
dc.date.accessioned2020-03-26T18:24:23Z
dc.date.available2020-03-26T18:24:23Z
dc.date.issued2012
dc.departmentSelçuk Üniversitesien_US
dc.description14th International Conference on Transparent Optical Networks (ICTON) -- JUL 02-05, 2012 -- Coventry, ENGLANDen_US
dc.description.abstractNonlinear optical (NLO) materials have been extensively studied for many years. The search of new materials with NLO properties is an important research field. Significant interest still exists in the design and development of materials exhibiting large second and third-order NLO response because of the potential application in optoelectronics devices [1-2]. In this talk, comparison between quantum mechanical computations of NLO properties and experimental data in selected azo-dyes will be done. Particularly we will focus on correlation between macroscopic level and microscipic one. To reveal the microscopic second-order NLO properties of a family of azo-azulenes, the electric dipole moments (mu) and static first hyperpolarizabilities (beta) have been evaluated by using density functional theory (DFT) quantum mechanical calculations at B3LYP/6-311+G (d, p) level. The calculation results with non-zero values on first hyperpolarizabilities indicate that the title molecules might possess microscopic second-order NLO phenomena. The maximum one-photon absorption (OPA) wavelengths obtained by theoretical computations using the configuration interaction (CI) method are located in the visible region, supporting the pi -> pi* transitions. We have also calculated the dynamic second (chi((2))) and third-order chi((3)) susceptibilities using the time-dependent Hartree-Fock (TDHF) method.en_US
dc.description.sponsorshipUniv Warwicken_US
dc.identifier.isbn978-1-4673-2227-0
dc.identifier.issn2162-7339en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.urihttps://hdl.handle.net/20.500.12395/27840
dc.identifier.wosWOS:000335346900154en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherIEEEen_US
dc.relation.ispartof2012 14TH INTERNATIONAL CONFERENCE ON TRANSPARENT OPTICAL NETWORKS (ICTON 2012)en_US
dc.relation.ispartofseriesInternational Conference on Transparent Optical Networks-ICTON
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectfirst hyperpolarizabilityen_US
dc.subjectsecond-order susceptibilityen_US
dc.subjectthird-order susceptibilityen_US
dc.subjectdensity functional theoryen_US
dc.subjecttime-dependent Hartree-Focken_US
dc.titleComparison between Quantum Mechanical Computations of NLO Properties and Experimental Data in Selected Functionalized Azo-Dyesen_US
dc.typeConference Objecten_US

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