fig10
Figure 10. Experimental and computational mechanistic studies. (A) DFT calculations for key transition states; (B) 13C KIE experiments and KIE numerical distribution of 9b. Computations at the B3LYP-D3(BJ)-SMD/def2-TZVPP//B3LYP-D3(BJ)/def2-SVP level. Selected bond distances are given in Å. The hydrogen atom was omitted for simplification.
