Crystal structure, supramolecular features and antibacterial activities of a Cu(II) Schiff base complex using a bidentate N₂O₂ donor Schiff base ligand

Bi-dentate N, O mononuclear Cu(II) complex [Cu(C₁₄H₁₂BrNOS)₂] was synthesized and characterized by FTIR spectroscopy. Single-crystal X-ray diffraction studies reveal the Cu(II) complex crystallizes in a monoclinic P2₁/c space group. The mononuclear copper complex comprises four coordinates with perfect square planar geometry (τ₄=0). The copper complex shows C–H···Br and C–H···C interaction, respectively, enables the formation of multi-dimensional supramolecular architecture. The nature of the above intermolecular interactions is quantified by Hirshfeld surface analysis. The strength of the interaction and 3D topology of crystal packing are visualized through an energy framework. Further, the physical nature of intramolecular interactions is assessed by QTAIM, the NCI index model. The theoretical approach based on DFT was employed to evaluate the optimized electronic structure, HOMO-LUMO, energy gap, molecular properties and global parameters. The copper complex exhibits good antibacterial activity against S. aureus. The molecular docking of the copper complex shows good binding affinity towards S. aureus TyrRS.