Computational studies on linear, second and third-order nonlinear optical properties of novel styrylquinolinium dyes

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dc.authoridKARAKAS, ASLI/0000-0002-9034-5840
dc.authoridSAHRAOUI, Bouchta/0000-0002-3934-2839
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.authoridEL KOUARI, Youssef/0000-0001-8681-8011
dc.authoridCEYLAN, YUSUF/0000-0003-0588-1188
dc.authoridGOZUTOK, AYSUN/0000-0002-7294-2916
dc.contributor.authorKarakas, A.
dc.contributor.authorKarakaya, M.
dc.contributor.authorTaser, M.
dc.contributor.authorCeylan, Y.
dc.contributor.authorGozutok, A.
dc.contributor.authorArof, A. K.
dc.contributor.authorEl Kouari, Y.
dc.date.accessioned2025-03-23T19:41:49Z
dc.date.available2025-03-23T19:41:49Z
dc.date.issued2016
dc.departmentSinop Üniversitesi
dc.description.abstractThe electric dipole moments (mu), static dipole polarizabilities (alpha) and first hyperpolarizabilities (beta) of styrylquinolinium dyes, D8 and D21, have been computed by density functional theory (DFT). The one photon absorption (OPA) characterizations have been investigated using UV-vis spectroscopy and further interpreted using computational chemistry. The time-dependent Hartree-Fock (TDHF) method has been used to describe the dynamic dipole polarizabilities, dynamic second-order and also static and dynamic third-order nonlinear optical (NLO) properties. D8-D21 have rather high beta and second hyperpolarizabilities (gamma). The highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO) and the HOMO-LUMO band gaps for D8-D21 have been evaluated by DFT. (C) 2016 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.cplett.2016.01.075
dc.identifier.issn0009-2614
dc.identifier.issn1873-4448
dc.identifier.scopus2-s2.0-84957539122
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2016.01.075
dc.identifier.urihttps://hdl.handle.net/11486/6651
dc.identifier.volume648
dc.identifier.wosWOS:000371402100009
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChemical Physics Letters
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectHyper-Rayleigh Scattering
dc.subjectBond-Length Alternation
dc.subject3rd-Harmonic Generation
dc.subjectElectronic Hyperpolarizability
dc.subject1st Hyperpolarizabilities
dc.subjectOrganometallic Complexes
dc.subjectOctupolar Molecules
dc.subjectNlo Properties
dc.subjectSusceptibilities
dc.subjectExchange
dc.titleComputational studies on linear, second and third-order nonlinear optical properties of novel styrylquinolinium dyes
dc.typeArticle

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