Fig. 6: DFT-computed reaction pathways for the formation of strained silametallacycles in the absence of HBpin.
From: Catalytic aromatic C−H borylation via strained Si and Ge metallacycles
a The energy profile for the generation of intermediate INT4A. b The calculated key transition states. M06-D3/6–311 + G(d, p)-SDD(Ir)/SMD(tetrahydrofuran)//B3LYP-D3/6–31 G(d)-LANL2DZ(Ir).
