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標題: Density functional studies on palladium-catalyzed Suzuki-Miyaura cross-coupling reactions assisted by N- or P-chelating ligands
作者: Huang, Y.L.
Weng, C.M.
Hong, F.E.
關鍵字: cross-coupling;density functional calculations;N ligands;P ligands;palladium;proton-abstraction mechanism;oxidative addition;stille reaction;aryl;chlorides;heck reaction;c-c;computational characterization;intramolecular arylation;reductive elimination;organoboron compounds
Project: Chemistry-a European Journal
期刊/報告no:: Chemistry-a European Journal, Volume 14, Issue 14, Page(s) 4426-4434.
DFT studies with the B3LYP functional have been carried out on the Suzuki-Miyaura cross-coupling reactions of phenyl chloride and phenylboronic acid catalyzed by palladium complexes with N- or P-chelating ligands. The full catalytic cycle, from the addition of reactants to the catalyst to the release of the cross-coupled product from the complexed intermediate, has been examined. The stages within the Cycle, Such as oxidative addition, transmetalation, and reductive elimination, were validated by linking the mechanistically relevant intermediates and transition states. Various derivatives of diimine, diphosphine, and diamine were considered as potential model ligands. The catalytic reaction employing diimine as the chelating ligand has been verified as the one with the most energetically feasible route.
ISSN: 0947-6539
DOI: 10.1002/chem.200800011
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