Second-order nonlinearities of anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexene

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dc.contributor.authorKarakaya, M.
dc.contributor.authorKarakas, A.
dc.contributor.authorTaser, M.
dc.contributor.authorWolska, N.
dc.contributor.authorArof, A. K.
dc.contributor.authorSahraoui, B.
dc.date.accessioned2020-03-26T19:26:14Z
dc.date.available2020-03-26T19:26:14Z
dc.date.issued2016
dc.departmentSelçuk Üniversitesien_US
dc.description5th International Conference on Functional Materials and Devices (ICFMD) -- AUG 04-06, 2015 -- Johor Bahru, MALAYSIAen_US
dc.description.abstractDue to the connecting one pi -conjugated group with the two backside donor and acceptor groups, anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexene (1) might possess nonlinear optical (NLO) properties. To estimate the potential for second-order NLO behaviour; the electric dipole moments and dispersion-free dipole polarizabilities and first hyperpolarizabilities have been determined by density functional theory (DFT) at B3LYP/6-31++G(d, p) level. Quantum mechanical calculations using time-dependent Hartree-Fock (TDHF) procedure have been utilized to evaluate frequency-dependent second-order nonlinearities of 1. The one-photon absorption (OPA) characterization of 1 has been theoretically obtained by means of configuration interaction (CI) with 6-31G basis set. Our theoretical results on the maximum OPA wavelength, second-order susceptibilities and corresponding microscopic NLO responses are accorded with the previous experimental observations of the investigated compound. The highest occupied molecular orbitals, the lowest unoccupied molecular orbitals and the HOMO-LUMO band gaps for 1 have been also examined by DFT/B3LYP method. (C) 2016 The Authors. Published by Elsevier Ltd.en_US
dc.identifier.doi10.1016/j.matpr.2016.01.003en_US
dc.identifier.endpageS20en_US
dc.identifier.issn2214-7853en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpageS12en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.matpr.2016.01.003
dc.identifier.urihttps://hdl.handle.net/20.500.12395/33974
dc.identifier.volume3en_US
dc.identifier.wosWOS:000371028300003en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.relation.ispartofMATERIALS TODAY-PROCEEDINGSen_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectFirst hyperpolarizabilityen_US
dc.subjectDipole polarizabilityen_US
dc.subjectNLOen_US
dc.subjectone-photon absorptionen_US
dc.subjecttime-dependent Hartree-Focken_US
dc.subjectdensity functional theoryen_US
dc.titleSecond-order nonlinearities of anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexeneen_US
dc.typeConference Objecten_US

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