In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac) 2 ], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac) 2 ]. A detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed through crystallography, vibrational spectroscopy and DFT calculations. The experimental IR bands have been assigned on the basis of DFT calculations. The Hirshfeld surface analysis was used as a tool for better insight into intermolecular contacts. It has been shown that despite both bimetallic complexes have similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac) 2 ] differs considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac) 2 ] complexes was carried out and the most probable paths of bond cleavage upon decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated.