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Dang, Yanfeng; Qu, Shuanglin; Nelson, John W; Pham, Hai D; Wang, Zhi-Xiang; Wang, Xiaotai
Journal of the American Chemical Society, 02/2015, Letnik: 137, Številka: 5Journal Article
Density functional theory (DFT) computations (BP86 and M06-L) have been utilized to elucidate the detailed mechanism of a palladium-catalyzed reaction involving pyridine-type nitrogen-donor ligands that significantly expands the scope of C(sp3)–H activation and arylation. The reaction begins with precatalyst initiation, followed by substrate binding to the Pd(II) center through an amidate auxiliary, which directs the ensuing bicarbonate-assisted C(sp3)–H bond activation producing five-membered-ring cyclopalladate(II) intermediates. These Pd(II) complexes further undergo oxidative addition with iodobenzene to form Pd(IV) complexes, which proceed by reductive C–C elimination/coupling to give final products of arylation. The base-assisted C(sp3)–H bond cleavage is found to be the rate-determining step, which involves hydrogen bond interactions. The mechanism unravels the intimate involvement of the added 2-picoline ligand in every phase of the reaction, explains the isolation of the cyclopalladate intermediates, agrees with the observed kinetic hydrogen isotope effect, and demonstrates the Pd(II)/Pd(IV) redox manifold.
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