The palladium(II) complexes PdL1-3, bearing bi-dentated Schiff base ligands (L1-3) were synthesized and characterized by FT-IR, NMR and single crystal-XRD techniques, and the structural, spectroscopic and electronic properties were obtained using the B3LYP density functional method (DFT). The fabricated complexes were used as catalysts in the reduction of some organic pollutants (4-nitrophenol (4-NP), Rhodamine B (Rh B) and methylene blue (MB)) in water at an ambient temperature. The PdL3 complex was recorded as the best catalyst compared to the other complexes and the highest conversion rates were in the order of MB > RhB > 4-NP. Also, the antimicrobial and antifungal activities of all the compounds (ligands and complexes) and the cytotoxic effects on DU-145 and SH-SY5Y cells were investigated. The PdL1-3 complexes show cytotoxic effects, especially against the SH-SY5Y cells. All the synthesized compounds showed moderate antimicrobial and antifungal properties. (C) 2021 Elsevier Ltd. All rights reserved.