Distribution of ligands in polynuclear palladium complexes: DFT study of isomerism of Pd4(L)4(RCO2)4 (L = CO, CH2, NO) complexes

Structural isomerism of the Pd4(L)4(RCO2)4 (L = CO, CH2, NO; R = CC13, CF3, CH3) complexes was studied in the framework of the density functional theory (DFT). Among the Pd4(CO)4(RCO2)4 and Pd4(CH2)4(RCO2)4 complexes the most stable were the isomers with alternate coordination of pairs of carbonyl and carboxylate ligands on the sides of a planar rectangular metal core. The isomers with the pairwise coordination of NO/RCO2 on one side of the metal core are the most stable between the Pd4(NO)4(RCO2)4 complexes. The features of mutual coordination of ligands in polynuclear complexes of palladium are clarified using the obtained results.