Structural Investigation of Schiff Base Ligand and Dinuclear Copper Complex: Synthesis, Crystal Structure, Computational, and Latent Fingerprint Analysis

The structural studies of the fluorinated Schiff base ligand
and its copper complex were synthesized and characterized by Fourier
transform infrared, UV-visible, and photoluminescence spectroscopy.
Single-crystal X-ray diffraction analysis unveils a dinuclear copper
complex arising from double bridging acetate anions to copper ions
that are chelated by the tridentate Schiff base ligand Cu(LS). The
trigonality index τ5 of 0.080 indicates a distorted square pyramidal
coordination geometry for the metal. The SL ligand and complex exhibit
intra- and intermolecular interactions, leading to unique supramolecular
architectures. The structural changes between the free halogenated Schiff
base ligand and upon coordination with the metal were extensively
studied by experimental and theoretical approaches. The intra- and
intermolecular interactions have been analyzed by Hirshfeld surface and
quantum theory of atoms in molecules analysis, and the enrichment ratio highlights the most favored interactions in the formation of
molecular packing. The chemical and physical properties, such as the HOMO − LUMO energy gap, chemical reactivity, and electron
density topology, are studied using density functional theory studies. In addition, the Schiff base ligand compound is used to study
the latent fingerprint analysis.