This study reports the synthesis and comprehensive characterization of a novel Cu(II) complex, [Cu(HL)2(DMSO)], featuring an acylpyrazolone ligand known for its strong σ-donating capability. Extensive structural and spectroscopic analyses were conducted to elucidate the complex’s properties and potential applications. Single-crystal X-ray diffraction revealed that the complex adopts a square pyramidal geometry, with the central copper ion coordinated by four oxygen atoms from the acylpyrazolone ligand in a bischelating arrangement, involving both carbonyl and benzoyl carbonyl oxygen atoms. An oxygen atom from a DMSO molecule occupies the apical position, providing additional stabilization. The complex crystallizes in the monoclinic crystal system with the P21/c space group, offering insights into the ligand arrangement around the copper centre and the electronic environment of the complex. To further support and validate experimental findings, DFT calculations were performed using the B3LYP functional and the LANL2DZ basis set. The optimized geometries showed strong alignment with the experimental structural data. The synthesized complex was characterized through FTIR, UV–Vis, TGA, elemental analysis and cyclic voltammetry techniques, each contributing detailed insights into the complex’s electronic structure, thermal behaviour and redox properties. Hirshfeld surface analysis was also employed to examine intermolecular and non-covalent interactions within the crystal lattice. Biological evaluation included in vitro cytotoxicity assays against SH-SY5Y (neuroblastoma) cells, where the complex demonstrated significant cytotoxicity, effectively inducing cell death. Comparison with cisplatin, a well-known anticancer drug, revealed that the synthesized compound exhibited superior anticancer activity, underscoring its potential as a more effective therapeutic agent in cancer treatment.
Read full abstract