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    DFT analysis and electronic properties, and synthesis of tetra (9-phenyl-9H-xanthen-9-yl) oxy peripheral-substituted zinc phthalocyanine
    (Springer Int Publ Ag, 2020) Solgun, Derya Gungordu; Keskin, Mehmet Salih; Yildiko, Umit; Agirtas, Mehmet Salih
    The 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.
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    Öğe
    Synthesis of Tetra 3,4-dimethoxyphenethoxy Peripheral Substituted Metallophthalocyanines and Investigation of Some Properties
    (Wiley-V C H Verlag Gmbh, 2018) Agirtas, Mehmet Salih; Solgun, Derya Gungordu; Ozdemir, Sadin; Izgi, Mehmet Sait
    The synthesis and characterization of tetra 3,4-dimethoxyphenethoxy substituted cobalt, zinc and copper phthalocyanines are reported. These compounds have been characterized by using electronic absorption, nuclear magnetic resonance spectroscopy, infrared spectroscopy, and elemental analysis. The aggregation behaviors were investigated in different concentrations phthalocyanine complexes. The photodegradation stabilities of pthalocyanine complexes 4-6 were determined in THF. The antioxidant activities of scavenging effect on 1,1-Diphenyl-2-picryl-hydrazyl (DPPH) radicals and ferrous chelating reducing power were also investigated. The antimicrobial effects of compounds were evaluated. In addition, DNA cleavage activities of the ligand and its phthalocyanine complexes were experimented on plasmid DNA (pBR322) using DNA gel electrophoresis and the complexes exhibited promising cleavage activity. Thermal properties of compounds were determined by thermogravimetric analysis(TG) and differential thermal analysis (DTA).