Sonochemical and Solvothermal Synthesis of a Novel Nano Cu(II) Coordination Complex [Cu2(ox)(Phen)2(H2O)2](NO3)2: Structural, Morphological, and Theoretical Investigation

The synthesis of novel nanostructures of a Cu(II) metal-organic coordination complex (MOC), referred to as [Cu₂(ox)(phen)₂(H₂O)₂](NO₃)₂{1}, where \({{{\text{C}}}_{{\text{2}}}}{\text{O}}_{4}^{{2 - }}\) = ox (oxalate) and phen = C₁₂H₈N₂ (1,10‑Phenanthroline), was accomplished using two distinct experimental approaches: solvothermal as well as sonochemical techniques. Notably, both methods resulted in the formation of an identical crystalline structure. A range of characterization techniques, including Powder X-ray diffraction, Scanning Electron Microscopy, and Fourier Transform Infrared Spectroscopy, were utilized to analyze the compounds. The complex is characterized by single-crystal X-ray diffraction, which shows Cu atoms (Cu²⁺) that are 5-coordinated. The effects of various parameters, including sonication time and temperature, were examined for the final morphology of the compounds produced by the sonochemical method. Ultimately, a Hirshfeld Surface Analysis was conducted on the 1. Density functional theory (DFT) calculations at the PBE/6-311++G*/LANL2DZ level (where Perdew–Burke–Ernzerhof (PBE) functional; 6-311++G* = all electron basis set for light atoms; LANL2DZ = effective core potential basis set for Cu) reveal that the Cu(II) complex exhibits high chemical softness (σ = 2.03 eV, inversely related to hardness η), correlating with its strong interaction with prostate cancer protein (E_ad = −16.7 kJ mol^–1). This thermodynamically favorable binding (negative E_ad) involves electrostatic forces, hydrogen bonding, and steric complementarity, suggesting therapeutic potential.