DFT analysis and electronic properties, and synthesis of tetra (9-phenyl-9H-xanthen-9-yl) oxy peripheral-substituted zinc phthalocyanine

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dc.contributor.authorSolgun, Derya Gungordu
dc.contributor.authorKeskin, Mehmet Salih
dc.contributor.authorYildiko, Umit
dc.contributor.authorAgirtas, Mehmet Salih
dc.date.accessioned2024-12-24T19:24:53Z
dc.date.available2024-12-24T19:24:53Z
dc.date.issued2020
dc.departmentSiirt Üniversitesi
dc.description.abstractThe 4-((9-phenyl-9H-xanthene-9-yl) oxy) phthalonitrile compound was synthesized and characterized as starting material. Zinc phthalocyanine was obtained by reaction of 4-((9-phenyl-9H-xanthen-9-yl) oxy) phthalonitrile with Zn(CH3COO)(2). Novel compounds were characterized using mass spectra, UV-Vis spectroscopy, H-1-NMR, C-13 NMR, and infrared spectroscopy. The fluorescence, emission, excitation, and absorption spectra of the zinc phthalocyanine compound were studied in tetrahydrofuran (THF). The determination of these properties is very useful for photodynamic therapy applications. Also, zinc phthalocyanine (Zn-Pc) was optimized with the basic set of 6-311G and LanL2DZ of the Density functional theory (DFT). The energy band-gap HOMO-LUMO of the molecule was determined. Chemical indices were calculated using HOMO-LUMO energies. The electrophilic region and the nucleophilic region were defined from the molecular electrostatic potential (MESP) maps. Dipole moment components have been calculated and can be considered as potential candidates for the design of non-linear optical materials.
dc.description.sponsorshipScientific Research Projects Unit of Van Yuzuncu Yl University [FDK-2019-8105]
dc.description.sponsorshipThis study was supported by the Scientific Research Projects Unit of Van Yuzuncu Yl University (FDK-2019-8105).
dc.identifier.doi10.1007/s11696-020-01087-4
dc.identifier.endpage2401
dc.identifier.issn0366-6352
dc.identifier.issn2585-7290
dc.identifier.issue8
dc.identifier.scopus2-s2.0-85078960486
dc.identifier.scopusqualityQ2
dc.identifier.startpage2389
dc.identifier.urihttps://doi.org/10.1007/s11696-020-01087-4
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6174
dc.identifier.volume74
dc.identifier.wosWOS:000515922700002
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer Int Publ Ag
dc.relation.ispartofChemical Papers
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectPhthalocyanine
dc.subjectFluorescence
dc.subjectSynthesis
dc.subjectSolubility
dc.subjectComputation
dc.subjectNon-linear
dc.titleDFT analysis and electronic properties, and synthesis of tetra (9-phenyl-9H-xanthen-9-yl) oxy peripheral-substituted zinc phthalocyanine
dc.typeArticle

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