A crystal structural analysis discloses the singular shift of an acetylacetonate-derived cyclopalladated complex to the dinuclear chloro-bridged precursor

Abstract A solution of compound 3 in dichloromethane produced a crystalline solid whose crystal structural analysis yielded a molecular structure with an asymmetric unit comprising two different palladacycles: the acetylacetonate complex 3 and the chloro–bridged dinuclear compound 2. The parent solution was examined by IR and NMR spectroscopy showing the conversion of 3 into 2, which may be due to traces of chloride ion in the form of acid present in the solvent, whereas an acid‑free solution of compound 3 remained unchanged. DFT calculations of the transformation have been carried out.