Calculations on the π-allyl-Pd(II) chloride dimer (1) have been performed at HF and DFT levels with different basis sets. Symmetry restricted minimization were performed and the results were compared with the experimental values. In addition, theoretical studies on the topology of the charge density have also been carried out in order to analyze the structure and possible bonding nature of the metal-metal and metal-ligand interactions. Using the same levels and basis sets, calculations on the Pd₂X₄ models (X = Cl for 2, X = Br for 3 and X = I for 4) have been performed, and theoretical studies on the topology of the charge density have also been also carried out.