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 Pd 4 (L) 4 (RCO 2 ) 4 (L = CO, CH 2 , NO; R = CC1 3 , CF 3 , CH 3 ) complexes was studied in the framework of the density functional theory (DFT). Among the Pd 4 (CO) 4 (RCO 2 ) 4 and Pd 4 (CH 2 )4(RCO 2 ) 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/RCO 2 on one side of the metal core are the most stable between the Pd 4 (NO) 4 (RCO 2 ) 4 complexes. The features of mutual coordination of ligands in polynuclear complexes of palladium are clarified using the obtained results.