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Density Functional Study of the Mechanism of the Palladium(II)-Catalyzed Ethylene Polymerization Reaction

✍ Scribed by Musaev, Djamaladdin G.; Svensson, Mats; Morokuma, Keiji; Strömberg, Staffan; Zetterberg, Krister; Siegbahn, Per E. M.

Book ID
127144883
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
386 KB
Volume
16
Category
Article
ISSN
0276-7333

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## Abstract The reaction mechanism of Pd(0)‐catalyzed allenes silastannation reaction is investigated by the density functional method B3LYP. The overall reaction mechanism is examined. For the allene insertion step, the PdSi bond is preferred over the PdSn bond. The electronic mechanism of the a