Fig. 8: DFT investigations for the reaction pathways (M06-D3/6–311 + G(d, p)-SDD(Ir)/SMD(tetrahydrofuran)//B3LYP-D3/6–31 G(d)-LANL2DZ(Ir)).
From: Catalytic aromatic C−H borylation via strained Si and Ge metallacycles
a The further transformation of intermediate INT4A. b The calculated key transition states.
