Simulation of the mechanism of styrene carbonylation in the presence of palladium(II) complexes

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...

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Veröffentlicht in:	Kinetics and catalysis 2010-08, Vol.51 (4), p.542-547
Hauptverfasser:	Lapidus, A. L., Eliseev, O. L., Kondrat’ev, L. T., Zvyagintsev, N. V.
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Chemistry Chemistry and Materials Science Physical Chemistry
Online-Zugang:	Volltext
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Zusammenfassung:	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.
ISSN:	0023-1584 1608-3210
DOI:	10.1134/S0023158410040130