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

Abstract

A new palladium complex with N-heterocyclic carbene (NHC) and phosphine ligands was prepared and fully characterized by H-1 NMR, C-13 NMR and P-31 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. (C) 2017 Elsevier B.V. All rights reserved.