HBF4-promoted, 3d transition metal-catalyzed reductive amination using EDTA-type ligand: Theoretical and experimental study

An efficient 3d metal-catalyzed reductive amination is present. Carbonyl compounds, amines and molecular hydrogen are employed as the substrate to produce the secondary or tertiary amines. The skeleton ligand EDTA collaborates with a promotor HBF4 and a hydrogen shuttle isopropanol to eventually afford efficient hydroge-nation of the imine intermediates. The mechanisms have been revealed using a combination of control experi-ments and DFT calculations. Thus, the role of each component of the catalytic system has been addressed at a molecular level. Our work may be instructive to the design of hydrogen transfer catalysts.