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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, SabitIn 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).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 SalihThe 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.Öğe High hydrogen production rate from potassium borohydride hydrolysis with an efficient catalyst: CNT@Ru(0)(Desalination Publ, 2022) Keskin, M. Salih; Agirtas, Mehmet Salih; Baytar, Orhan; Izgi, M. Sait; Sahin, Omer; Horoz, SabitWe describe the production and catalytic activity of a carbon nanotube supported-Ru(0) (CNT@Ru(0)) catalyst. For the first time, the produced CNT@Ru(0) catalyst is used to achieve the greatest hydrogen production rate from potassium borohydride (KBH4) hydrolysis. The produced CNT@ Ru(0) catalyst shows promise in the creation of hydrogen from the degradation of KBH4. The hydrogen generation rate of CNT@Ru(0) is determined to be 86,264.85 mL min(-1) can with a low activation energy of 30.18 kJ mol(-1). CNTs are potential support for distributing metal catalysts, according to the current work. Furthermore, structural, morphological, and elemental characteristics of the produced CNT@Ru(0) catalyst are investigated.Öğe Hydrogen production performance and kinetic behavior from sodium borohydride hydrolysis with TiO2-supported Co-Mo-B catalyst(Springer Heidelberg, 2023) Keskin, Mehmet Salih; Agirtas, Mehmet SalihIn the study, a new catalyst was designed and synthesized by chemical reduction and precipitation method by impregnating the Co-Mo-B catalyst with different support materials (TiO2, Al2O3, and CeO2) in order to obtain fast hydrogen from sodium boron hydride hydrolysis. According to the support material, their catalytic activities were observed as Co-Mo-B@TiO2 > Co-Mo-B@CeO2 > Co-Mo-B@Al2O3 > Co-Mo-B. Other experimental studies were continued with the Co-Mo-B@TiO2 catalyst, which exhibited the strongest catalytic activity. BET, XRD, SEM, and EDX analyses were performed with the analytical method and their characteristics were determined. For sodium boron hydride hydrolysis of the catalyst, firstly, the optimum (Co/Mo and Co-Mo@TiO2) ratios were determined. The optimal % NaOH and NaBH4 mass concentrations, the amount of catalyst, and the effect of temperature on the hydrogen production rate were investigated. It was observed that the reaction time was shortened and the hydrogen production rate increased at 30-50 & DEG;C temperature. Kinetic parameters were calculated accordingly. The reaction rate order was determined as 0.62 from the nth order. The activation energy from the Arrhenius equation was be calculated as 40.106 kJ/mol. Hydrogen production rate at 30 & DEG;C was found to be 19.968 mL/min & BULL;g & BULL;cat.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 SaitThe 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).