Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/34495
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.
洪豐裕
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
期刊/報告no:: Chemistry-a European Journal, Volume 14, Issue 14, Page(s) 4426-4434.
摘要: 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.
URI: http://hdl.handle.net/11455/34495
ISSN: 0947-6539
文章連結: http://dx.doi.org/10.1002/chem.200800011
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