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

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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.accessioned2020-03-26T19:23:26Z
dc.date.available2020-03-26T19:23:26Z
dc.date.issued2016
dc.departmentSelçuk Üniversitesien_US
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.en_US
dc.identifier.doi10.1016/j.cplett.2016.01.075en_US
dc.identifier.issn0009-2614en_US
dc.identifier.issn1873-4448en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.cplett.2016.01.075
dc.identifier.urihttps://hdl.handle.net/20.500.12395/33392
dc.identifier.volume648en_US
dc.identifier.wosWOS:000371402100009en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherELSEVIERen_US
dc.relation.ispartofCHEMICAL PHYSICS LETTERSen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.titleComputational studies on linear, second and third-order nonlinear optical properties of novel styrylquinolinium dyesen_US
dc.typeArticleen_US

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