Simulation of the mechanism of styrene carbonylation in the presence of palladium(II) complexes |
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| Authors: | A L Lapidus O L Eliseev L T Kondrat’ev N V Zvyagintsev |
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| Institution: | 1.Zelinskii Institute of Organic Chemistry,Russian Academy of Sciences,Moscow,Russia;2.Russian State University of Tourism and Service,Cherkizovo, Moscow oblast,Russia |
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| Abstract: | The mechanism of styrene carbonylation in the presence of a palladium(II) complex has been investigated by quantum chemical
methods. The migratory insertion of styrene into the palladium-hydrogen bond of hydride π-complexes is considered in detail.
This process determines the regioselectivity of the reaction. |
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