DFT studies on the mechanism of allylative dearomatization catalyzed by palladium

Authors :: Ariafard, Alireza
Zhenyang Lin
Source :: Journal of the American Chemical Society. Oct 4, 2006, Vol. 128 Issue 39, p13010, 7 p.
Publication Year :: 2006
Abstract: The mechanism of allylative dearomatization catalyzed by palladium is investigated using density functional calculations at the B3LYP level. Results reveal that the intermediate -([eta.sup.3]-benzyl)([eta.sup.1]-allyl-Pd(PH3) is responsible for the formation of the kinetically favored dearomatic product.

Subjects :: Palladium -- Chemical properties
Density functionals -- Usage
Allylic compounds -- Chemical properties
Chemistry

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