A nano tetraimine Pd(0) complex: synthesis, characterization, computational studies and catalytic applications in the Heck–Mizoroki reaction in water

Abstract

A new nano tetraimine Pd(0) complex was successfully prepared by the complexation of palladium acetate with an N,N-bisimine ligand. The structural features of the catalyst and the ligand were characterized using different microscopic and spectroscopic techniques such as FT-IR, XRD, XPS, UV–Vis, NMR, and elemental analysis. The morphology of the catalyst was determined using FE-SEM and TEM. The catalyst was effectively employed in the palladium-catalyzed Heck–Mizoroki reaction in water as a green solvent. The catalyst was reusable and recycled six times without any decrease in its catalytic activity. The ICP analysis showed that the catalyst has very little Pd leaching (0.2%) during the reaction process, demonstrating that our catalyst is stable and heterogeneous in practice. Furthermore, we have theoretically explored the feasibility of two neutral and cationic pathways in the density functional theory framework. The geometries and energies of all species involved in the reaction mechanism are analyzed.