Quantum chemical calculations and experimental studies of third-order nonlinear optical properties of conjugated TTF-quinones

Basit Öğe Kaydı
dc.contributor.authorKarakas, A.
dc.contributor.authorMigalska-Zalas, A.
dc.contributor.authorEl Kouari, Y.
dc.contributor.authorGozutok, A.
dc.contributor.authorKarakaya, M.
dc.contributor.authorTouhtouh, S.
dc.date.accessioned2020-03-26T18:43:06Z
dc.date.available2020-03-26T18:43:06Z
dc.date.issued2013
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractTo investigate microscopic third-order nonlinear optical (NLO) behaviour of two tetrathiafulvalene (TTF) derivatives, TTF-diquinone triad (1) and TTF-monoquinone dyad (2), we have computed both dispersion-free and also dispersion of dipole polarizabilities (alpha) and third-order hyperpolarizabilities (gamma) at 532 nm wavelength using time-dependent Hartree-Fock (TDHF) method. The one-photon absorption (OPA) characterizations of the title molecules have been theoretically obtained by means of configuration interaction (CI) method with all doubly occupied molecular orbitals. We have also calculated the dynamic third-order susceptibilities (chi((3))) using the TDHF method. Our theoretical results on the maximum OPA wavelengths, third-order susceptibilities and corresponding microscopic NLO responses are in good agreement with the previous experimental observations of the examined TTF-based molecules. The highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO) and the HOMO-LUMO band gaps for I and 2 have been evaluated by density functional theory (DFT) quantum mechanical calculations at B3LYP/6-31 G(d,p) level. (C) 2013 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.optmat.2013.07.005en_US
dc.identifier.endpage26en_US
dc.identifier.issn0925-3467en_US
dc.identifier.issn1873-1252en_US
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage22en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.optmat.2013.07.005
dc.identifier.urihttps://hdl.handle.net/20.500.12395/29767
dc.identifier.volume36en_US
dc.identifier.wosWOS:000327232600005en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.relation.ispartofOPTICAL MATERIALSen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectDipole polarizabilityen_US
dc.subjectThird-order hyperpolarizabilityen_US
dc.subjectTime-dependent Hartree-Focken_US
dc.subjectOnephoton absorptionen_US
dc.subjectThird-order susceptibilityen_US
dc.titleQuantum chemical calculations and experimental studies of third-order nonlinear optical properties of conjugated TTF-quinonesen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu