Spectroscopic and theoretical optical properties of indoleninyl-substituted dibenzotetraaza[14]annulenes

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dc.authoridKARAKAS, ASLI/0000-0002-9034-5840
dc.authoridRamle, Abdul Qaiyum/0000-0001-8368-7108
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.authoridBasirun, Wan/0000-0001-8050-6113
dc.contributor.authorRamle, Abdul Q.
dc.contributor.authorKarakas, Asli
dc.contributor.authorArof, Abdul K. M.
dc.contributor.authorKarakaya, Mustafa
dc.contributor.authorTaser, Mehmet
dc.contributor.authorGozutok, Aysun
dc.contributor.authorChin Fei, Chee
dc.date.accessioned2025-03-23T19:47:08Z
dc.date.available2025-03-23T19:47:08Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractTwo new macrocyclic dibenzotetraaza[14]annulene (DBTAA) compounds with indolenine (5) and pyridoindolenine (6) moieties were synthesized and characterized by spectroscopy. Both DBTAAs exhibit strong UV-Vis absorption properties in the Soret band region. The theoretical second-order nonlinear optical property, electric dipole moment (mu), dispersion-free dipole polarizability (alpha) and first hyper-polarizability values were calculated by density functional theory and time dependent density functional theory. The ab-initio quantum mechanical calculation by time-dependent Hartree-Fock method was utilized to investigate the dynamic dipole polarizabilities, dynamic second-order, static, and dynamic third-order (gamma) hyper-polarizabilities of the DBTAAs. The configuration interaction technique of all doubly occupied molecular orbitals possesses theoretically defined single-photon absorption (OPA) specifications for the examined structures. The computed maximum OPA wavelengths on both macrocyclic compounds coincide with the preceding measurement outcomes.
dc.description.sponsorshipMinistry of Higher Education, Malaysia [ST027-2019, ST011-2019]
dc.description.sponsorshipMinistry of Higher Education, Malaysia, Grant/Award Numbers: ST027-2019, ST011-2019
dc.identifier.doi10.1002/jhet.4074
dc.identifier.endpage3573
dc.identifier.issn0022-152X
dc.identifier.issn1943-5193
dc.identifier.issue10
dc.identifier.scopus2-s2.0-85088785321
dc.identifier.scopusqualityQ2
dc.identifier.startpage3566
dc.identifier.urihttps://doi.org/10.1002/jhet.4074
dc.identifier.urihttps://hdl.handle.net/11486/7293
dc.identifier.volume57
dc.identifier.wosWOS:000553386200001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley
dc.relation.ispartofJournal of Heterocyclic Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectNi-Ii Complexes
dc.subjectMagnetic-Properties
dc.subjectHyperpolarizability
dc.subjectChromophores
dc.subjectChemistry
dc.subjectPhthalocyanines
dc.subjectTransition
dc.subjectDesign
dc.subjectPlanar
dc.subjectNi(Ii)
dc.titleSpectroscopic and theoretical optical properties of indoleninyl-substituted dibenzotetraaza[14]annulenes
dc.typeArticle

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