Palladium(II) complexes bearing di-(2-picolyl)amine functionalized chrysin fragments. An experimental and theoretical study

A new series of chrysin derivatives containing the di-(2-picolyl)amine (2a?d) moiety have been designed, synthesized, and treated with PdCl22CH3CN allowing the preparation of new cationic Palladium(II) complexes (3a?d). Solution-phase studies by 1H NMR spectroscopy of 3a?d revealed that the protons of the methylene groups of the di(2-picolyl)amine fragment are diasterotopic. GIAO/DFT studies were performed to predict the molecular structures of 3a?d by comparing the experimental and theoretical 1H-NMR chemical shifts. The molecular structure of 3c was determined by X-ray crystallographic analysis revealing that di-(2-picolyl)amine fragment is coordinated to the palladium center in a ?3-N,N,N-tridentate fashion in an overall square-planar geometry completed with a chloride atom.