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

Authors : Mehmet Salih AGİRTAS, Derya Gungordu SOLGUN, Umit YİLDİKO, Abdullah OZKARTAL

Pages : 1574-1586

View : 21 | Download : 5

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :The 4-insert ignore into journalissuearticles values(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 Zninsert ignore into journalissuearticles values(CH3 COO);insert ignore into journalissuearticles values(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 THE. 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 insert ignore into journalissuearticles values(I, A, eta, s, mu, chi, omega); and nonlinear properties were studied. In addition, molecular electrostatic potential insert ignore into journalissuearticles values(MEP); maps were drawn to identify potential reactive regions of metallophthalocyanine insert ignore into journalissuearticles values(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 1.69%, 1.35%, and 1.54%, respectively. The compounds have good solubility and show nonlinear optical properties. Zinc phthalocyanine gave fluorescence emission.
Keywords : Fluorescence, phthalocyanine, synthesis, DFT, photovoltaic