This article is cited in 5 papers

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

Yu. V. Babin^a, A. V. Gavrikov^b, Yu. A. Ustynyuk<sup>b

a</sup> Pacific State University of Economics, Vladivostok, Russian Federation
^b Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

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.

Language: English

DOI: 10.1016/j.mencom.2008.01.005

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