Abstract
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.
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