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.