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

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dc.authoridKARAKAS, ASLI/0000-0002-9034-5840
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.authoridSAHRAOUI, Bouchta/0000-0002-3934-2839
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.accessioned2025-03-23T19:40:55Z
dc.date.available2025-03-23T19:40:55Z
dc.date.issued2016
dc.departmentSinop Üniversitesi
dc.description5th International Conference on Functional Materials and Devices (ICFMD) -- AUG 04-06, 2015 -- Johor Bahru, MALAYSIA
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.
dc.identifier.doi10.1016/j.matpr.2016.01.003
dc.identifier.endpageS20
dc.identifier.issn2214-7853
dc.identifier.scopus2-s2.0-84963576844
dc.identifier.scopusqualityN/A
dc.identifier.startpageS12
dc.identifier.urihttps://doi.org/10.1016/j.matpr.2016.01.003
dc.identifier.urihttps://hdl.handle.net/11486/6455
dc.identifier.volume3
dc.identifier.wosWOS:000371028300003
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofMaterials Today-Proceedings
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectFirst hyperpolarizability
dc.subjectDipole polarizability
dc.subjectNLO
dc.subjectone-photon absorption
dc.subjecttime-dependent Hartree-Fock
dc.subjectdensity functional theory
dc.titleSecond-order nonlinearities of anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexene
dc.typeConference Object

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