Akademik Veri Yönetim Sistemi
Journal of Coordination Chemistry, 2026 (SCI-Expanded, Scopus)
In this study, the synthesis of 2-(3,4-dicyanophenoxy)phenoxy)benzoic acid, a phthalonitrile derivative used as a starting material, and the subsequent formation of the copper phthalocyanine complex were accomplished. The structures of the phthalonitrile and copper(II) phthalocyanine compounds were confirmed by FT-IR, UV-Vis,13C-NMR,1H-NMR, and mass spectrometry. Electronic structure analysis and molecular optimization were performed using the B3LYP method within the framework of density functional theory (DFT) with the 6–311 G(d,p) and LanL2DZ basis sets. The molecular electrostatic potential surface map, HOMO-LUMO frontier orbitals, natural bond orbital analysis, and several key molecular parameters were also investigated. Additionally, the photovoltaic properties were theoretically evaluated. Photovoltaic data were obtained using three different computational setups (B3LYP/6–31G, CAM-B3LYP/6–31G, and ωb97x-D/6–31G) with DFT and time-dependent DFT (TD-DFT) in singlet-only models. The calculations demonstrated that the compound exhibits high potential for photovoltaic applications, owing to its narrow HOMO-LUMO gap and broad light absorption capacity.