Synthesis, structural, spectroscopic and DFT study on a palladium(II)-N-heterocyclic carbene complex

A new palladium complex with N-heterocyclic carbene (NHC) and phosphine ligands was prepared and fully characterized by 1H NMR, 13C NMR and 31P NMR spectroscopies, IR spectroscopy, and X-ray crystallography. The solid-state structure of the complex shows that the metal centre was surrounded by an N-heterocyclic carbene ligand, a phosphorus atom and two bromide ions in a cis-arrangement. Density-functional theory (DFT) calculations at the B3LYP/SDD level were also executed for the further explorations of the spectroscopic and structural properties. The obtained theoretical parameters adequately support the experimental findings in general.