In this study, 2-amino-5-phenyl-1,3,4-thiadiazole substituted metal-free phthalocyanine (H₂Pc) was synthesized by tetramerization reaction of the phthalonitrile derivative. The synthesized compound was characterized by IR, UV–Vis, ¹H NMR, MS spectroscopy and elemental analysis. To determine the potential of the synthesized phthalocyanines to be used in optical applications (thiadiazole substituted metal-free and zinc(II) derivatives), photoluminescence and fluorescence properties of compounds were studied. In addition, the powder and thin film surface morphology of these compounds were examined by scanning electron microscope (SEM). The electronic features (chemical hardness, electron affinity, electronegativity) and frontier orbital energy levels (HOMO-LUMO) were computed using density functional theory. The HOMO-LUMO energies of (H₂Pc) and zinc(II) phthalocyanine (ZnPc) were acquired close to each other. The spectroscopic studies showed that the UV–visible spectra obtained using time-dependent density functional theory (TDDFT) was compatible with the experimental UV–visible study. The nonlinear optical (NLO) results indicated that the NLO properties of H₂Pc are slightly better than ZnPc.

在本研究中，通过邻苯二甲腈衍生物的四聚反应合成了2-氨基-5-苯基-1,3,4-噻二唑取代的无金属酞菁 (H ₂ Pc)。合成的化合物通过 IR、UV-Vis、¹H NMR、MS 光谱和元素分析。为了确定合成的酞菁在光学应用中的潜力（噻二唑取代的无金属和锌 (II) 衍生物），研究了化合物的光致发光和荧光特性。此外，通过扫描电子显微镜（SEM）检查了这些化合物的粉末和薄膜表面形态。使用密度泛函理论计算电子特征（化学硬度、电子亲和力、电负性）和前沿轨道能级（HOMO-LUMO）。(H ₂Pc) 和锌 (II) 酞菁 (ZnPc) 彼此接近。光谱研究表明，使用时间相关密度泛函理论 (TDDFT) 获得的紫外-可见光谱与实验性紫外-可见研究兼容。非线性光学（NLO）结果表明H ₂ Pc的非线性光学特性略好于ZnPc。