Synthesis, X-ray Crystallographic, Spectral Properties and Computational Insights of a Novel Trinuclear...

In this study, a Schiff base organic ligand (denoted as H₂L) bearing specific substituents was prepared by an aldehyde-amine condensation reaction of o-phenylenediamine with 5-fluorosalicylaldehyde. On this basis, we further employed a solvothermal method to react the prepared H₂L with zinc chloride in methanol as the reaction medium. After a coordination reaction process, a novel zinc complex crystal (1) with a trinuclear core structure was successfully prepared. Complex 1 was characterized by single-crystal X-ray diffraction, Hirshfeld surface analysis, FT-IR spectra, ¹H/¹³C NMR, UV-Vis and fluorescence spectra. Single-crystal structure analysis indicates that the asymmetric unit is connected via intermolecular C-H···Cl/F hydrogen bonding to form a two-dimensional supramolecular, which is verified by the two-dimensional fingerprint plot. The analysis of the fluorescence spectra indicates that the zinc complex exhibits strong green fluorescence emission around 500 nm upon excitation at 365 nm. Zinc complex 1 possess unique fluorescent properties, providing experimental and theoretical support for the development of novel zinc complex fluorescent materials, while also expanding the application prospects of Schiff base complexes in the field of photoluminescent materials.