Yazar "Yildiko, Umit" seçeneğine göre listele

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  • [ X ]
    Öğe
    Computational DFT calculations, photovoltaic properties and synthesis of (2R, 3S)-2, 3, 4-trihydroxybutoxy substituted phthalocyanines
    (Taylor & Francis Inc, 2020) Cabir, Beyza; Yildiko, Umit; Agirtas, Mehmet Salih; Horoz, Sabit
    In this study, 4-((2R, 3S)-2, 3, 4-trihydroxybutoxy) phthalonitrile was synthesized and characterized as starting material. This new starting material reacts with cobalt and copper metal salts to obtain metallophthalocyanine complexes. The electronic absorption of cobalt and copper phthalocyanine compounds in different concentrations of THF was investigated. In addition, the solubility and absorption of the compounds in different solvents were investigated. Density functional theory was also performed to support the relevant experimental results of the synthesized copper and cobalt center atomic compound. The photovoltaic performance of compounds was measured as current density-voltage (J-V).
  • [ X ]
    Öğe
    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.