Theoretical DFT study of ethylene hydroformylation on platinum complexes with hydrophosphoryl ligands

The DFT quantum-chemical modeling of the catalytic cycle of alkene hydroformylation on organoplatinum hydride [(R₂PO)₂H]-Pt(PR₃)(H) shows that reversible shifts of proton in the –PR₂OH···O=PR₂– chain inside quasi-chelate ligand [(R₂PO)₂H] proceed in several reaction steps thus providing fine tuning of electron density in the catalytic centre and acting as a molecular switch.