Active anionic zero-valent palladium catalysts: characterization by density functional calculations.


This works uses DFT (B3LYP/LACVP*(+)//B3LYP/LACVP* level) to ascertain the existence of the tricoordinate, anionic zero-valent palladium complexes that were postulated as the active species in the catalytic cycles of Pd-catalyzed Heck and cross-coupling reactions. The variety of complexes studied (1 and 2), include [Pd(PR(3))(2)X](-) species, in which R=H… (More)


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