TAILIEUCHUNG - Design of novel substituted phthalocyanines; synthesis and fluorescence, DFT, photovoltaic properties

The 4-(2-[3,4-dimethoxyphenoxy] phenoxy) phthalonitrile was synthesized as the starting material of new syntheses. Zinc, copper, and cobalt phthalocyanines were achieved by reaction of starting compound with Zn(CH3 COO)2 , CuCl2 , and CoCl2 metal salts. Basic spectroscopic methods such as nuclear magnetic resonance electronic absorption, mass and infrared spectrometry were used in the structural characterization of the compounds. Absorption, excitation, and emission measurements of the fluorescence zinc phthalocyanine compound were also investigated in THF. Then, structural, energy, and electronic properties for synthesized metallophthalocyanines were determined by quantum chemical calculations, including the DFT method. | Turkish Journal of Chemistry Turk J Chem 2020 44 1574-1586 http chem TÜBİTAK Research Article doi kim-2007-40 Design of novel substituted phthalocyanines synthesis and fluorescence DFT photovoltaic properties 1 1 2 3 Mehmet Salih AĞIRTAŞ Derya GÜNGÖRDÜ SOLĞUN Ümit YILDIKO Abdullah ÖZKARTAL 1 Department of Chemistry Faculty of Science Van Yüzüncü Yıl University Van Turkey 2 Architecture and Engineering Faculty Department of Bioengineering Kafkas University Kars Turkey 3 Department of Physics Faculty of Science Van Yüzüncü Yıl University Van Turkey Received Accepted Published Online Final Version Abstract The 4- 2- 3 4-dimethoxyphenoxy phenoxy phthalonitrile was synthesized as the starting material of new syntheses. Zinc copper and cobalt phthalocyanines were achieved by reaction of starting compound with Zn CH3COO 2 CuCl2 and CoCl2 metal salts. Basic spectroscopic methods such as nuclear magnetic resonance electronic absorption mass and infrared spectrometry were used in the structural characterization of the compounds. Absorption excitation and emission measurements of the fluorescence zinc phthalocyanine compound were also investigated in THF. Then structural energy and electronic properties for synthesized metallophthalocyanines were determined by quantum chemical calculations including the DFT method. The bandgap of HOMO and LUMO was determined to be chemically active. Global reactivity I A η s μ χ ω and nonlinear properties were studied. In addition molecular electrostatic potential MEP maps were drawn to identify potential reactive regions of metallophthalocyanine M-Pc compounds. Photovoltaic performances of phthalocyanine compounds for dye sensitive solar cells were investigated. The solar conversion efficiency of DSSC based on copper zinc and cobalt phthalocyanine compounds was and respectively. The compounds have good solubility and show nonlinear optical properties. Zinc .

• Hoá học
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• Structural characterization
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• Zinc phthalocyanine
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