Rational design of model Pd(ii)-catalysts for C–H activation involving ligands with charge-shift bonding characteristics

Literature Information

Publication Date 2016-12-08
DOI 10.1039/C6CP06215F
Impact Factor 3.676
Authors

Dongxia Ma, Congjie Zhang, Zhe-Ning Chen, Xin Xu


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Abstract

In this work, five new palladium(II) complexes have been designed as the model catalysts for methane to methyl trifluoroacetate conversion. All these compounds are analogues of the well-established (bis-NHC)PdBr2 complex (NHC, N-heterocyclic carbenes), derived by complexing the palladium(II) metal ion with the derivatives of bis-2-borabicyclo[1.1.0]but-1(3)-ene (bis-2BB) ligands using the sp2 carbons. Our density functional theory calculation results suggest that the (bis-2BB)PdBr2 catalysts outperform the popular (bis-NHC)PdBr2 complex in the desired catalytic process, and further reveal that the charge-shift bonding in the bis-2BB ligands contributes to the improved catalytic performance. These findings may spark new ideas for experimental design of more efficient organometallic catalysts for C–H bond activation and functionalization.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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