LAUSR

Abstract Using density functional theory (DFT), we have investigated the conversion of propane to propyl trifluoroacetate catalyzed by five kinds of (bis-2BB)PdBr2 complexes (bis-2BB is the derivatives of bis-2-borabicyclo[1.1.0]but-1(3)-ene). Calculated results indicate that the (bis-2BB)PdBr2 catalysts are superior to the popular (bis-NHC)PdBr2 complex in the desired catalytic process, consistent with the previous results of the conversion of methane to methyl trifluoroacetate catalyzed by (bis-2BB)PdBr2 complexes. Moreover, calculated natural charges and Wiberg bond index (WBI) values involving Pd(II) reveal that the charge-shift (CS) bonding characteristics in the bis-2BB ligands contributes to the improved catalytic performance of the (bis-2BB)PdBr2 complexes. Thus, we suggested that Pd(II)-catalysts having the ligands with CS bond might be promising organometallic catalysts for the activation and functionalization of C H bond in alkanes.