INOR 279 |
| DFT studies with the B3LYP functional had been carried out on the Suzuki-Miyaura cross-coupling reactions of phenyl chloride and phenylboronic acid, which were catalyzed by N- or P-containing chelating ligand ligated palladium complexes. The full catalytic cycle, started with the addition of reactant to the catalyst and ended up with the cross-coupled product from the complexed intermediate, was examined. The cycle including the stages such as oxidative addition, transmetallation, and reductive elimination were validated through linking the mechanistically relevant intermediates and transition states. Various derivatives of diimine and diamine as well as diphosphine were considered as potential ligands. The catalytic reaction employing diimine as the chelating ligand had been verified as the energetically most feasible route. |
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Organometallic Catalysts
7:00 PM-10:00 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster
Division of Inorganic Chemistry |