Density functional theory studies on decomposition of ethyl-palladium complexes: an important role of cationic species

Abstract Density functional theory calculations were applied to investigate the β-hydrogen-elimination of the ethyl-palladium complexes, cis-(Me3P)2(Et)PdHX, where X = Cl, Br or I, to form ethene and hydrido-palladium complexes. Effects of substitution of halogen ligands and coordination of solvent molecules on geometric parameters and energies were investigated. Studies on solvated reaction intermediates revealed the agostic ethyl-palladium complexes to be important in the decomposition processes of the ethyl-palladium complexes.