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A new type of sulfonated polyimide was synthesized from a one‐step polycondensation reaction with perylene‐3,4,9,10‐tetracarboxylic dianhydride and 4,4′‐diamino‐2,2′‐stilbenedisulfonic. Pure characterization of sulfonated polyimide (SPI) was performed by Fourier transform infrared spectroscopy, proton nuclear magnetic resonance, thermogravimetric analysis, differential thermal gravimetric analysis, ultraviolet–visible spectroscopy, and solubility tests. Moreover, the SPI film was prepared by a thermal imidization step heating procedure. Furthermore, quantum chemical calculations of the synthesized SPI were investigated with density functional theory (DFT) and time‐dependent density functional theory. By calculating the frontiers molecular orbital energies of the obtained polyimide, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and the energy gap (Δ) values were found for the one structural unit and three structural units of SPI, respectively. Also, QTAIM was carried out based on the AIMAll program. With the increase in water molecules, the average electronic energy density (HBCP) value decreased according to the results of QTAIM. The SPI can be used as a potential membrane in fuel cells.

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 2 absorption, mass and infrared were used in the structure characterization of the compounds. Absorption, excitation and emission measurements of 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 DFT method. The band gap of HOMO and LUMO was determined to be chemically active. Global reactivity (I, A, η, s, μ, χ, ω) and non-linear properties were studied. In addition, molecular electrostatic potential (MEP) maps were drawn to identify potential reactive regions of metallo phthalocyanine (M-Pc) compounds. Photovoltaic performances of phthalocyanine compounds for dye sensitive solar cells were investigated. Solar conversion efficiency of DSSC based on copper, zinc and cobalt phthalocyanine compounds was 1.69%, 1.35% and 1.54%, respectively. Compounds have good solubility and show nonlinear optical properties. Zinc phthalocyanine gave fluorescence emission.