【摘 要】
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The C-H activation/functionalization reactions catalyzed by transition metals continue to be a hot topic in modern organic synthesis for the efficient and straightforward construction of C-X bonds [1]
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The C-H activation/functionalization reactions catalyzed by transition metals continue to be a hot topic in modern organic synthesis for the efficient and straightforward construction of C-X bonds [1],where the controlled regioselectivity has attracted great interest.Recently,Zhang et al.have reported silver ion and trifluoroacetic acid promoted Pd-catalyzed arylation of biaryl-2-amine with a free amine as directing group[2,3].Herein,mechanistic origin of these particular reactions was carried out theoretically in liquid phase using DFT method,and the free energy diagram of corresponding Pd-catalyzed reductive elimination is shown in Figure 1.Our results show that the C-H activation barrier of the inner-sphere CMD pathways is higher than the subsequent reductive elimination,and both AgNO3 and CF3COOH could reduce the reductive elimination barriers significantly,which are consistent with the experimental observations.
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