Extended Data Fig. 1: Computational studies of the ligand-controlled site-selective sugar arylation with aryl bromide.
From: Stereoselective and site-divergent synthesis of C-glycosides
a, Free energy profile of Ni(0)-catalyzed sugar arylation with ligand DTBPy (L1). b, Free energy profile of Ni(0)-catalyzed sugar arylation with ligand TBTPy (L2). Black path denotes the reaction of 2º radical 56 and the gray path denotes the reaction of 3º radical 57. See Supplementary Fig. 51 for full free energy profile of Ni(0)/L2-catalyzed sugar arylation with 3º radical 57. All energies were calculated at M06/6-311+G(d,p)–SDD/SMD(acetonitrile)//B3LYP-D3(BJ)/6-31G(d)–LANL2DZ level of theory.
