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Title: Primary amine-based palladium(II) complexes as catalysts for Suzuki-Miyaura reaction: Experimental and theoretical investigations on the effects of substituents on nitrogen atom
Authors: Tairai, Archana
Bhattacharyya, Pradip K
Kar, Rahul
Das, Pankaj
Keywords: Density functional calculations;Catalysts;Suzuki-Miyaura reactions;Cross coupling reactions;Palladium;Amine-based ligands
Issue Date: Nov-2012
Publisher: NISCAIR-CSIR, India
Abstract: Catalytic efficiencies of eight primary amine-based palladium(II) complexes of general formula, trans-[PdCl2(RNH2)2] (1L1-L8), have been evaluated for the Suzuki-Miyaura reaction of 4-bromonitrobenzene with phenylboronic acid at room temperature in water. The efficiencies of the catalysts follow the order: Ph3CNH2 (L8) > Ph2CHNH2 (L7) > Ph2CH2NH2 (L6) > tBuNH2 (L4) > CyNH2 (L5) > iPrNH2 (L2) > nBuNH2 (L3) > nPrNH2 (L1). In order to ascertain the parameters affecting catalytic efficiencies, DFT based reactivity descriptors have been analyzed for the ligands. Good linear correlation is obtained between the observed yield (%) and the gas phase reactivity descriptors (chemical hardness, chemical potential and electrophilicity index). Good-to-excellent yields of coupling products are achieved using the 1L8 complex as the catalyst for a range of aryl halides.
Page(s): 1545-1552
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.51A(11) [November 2012]

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