Chemical Structure from Scientific Research

Reductive elimination pathways towards carbo[6]helicene 2r with L 1 as the ligand calculated at the PCM(toluene)-B3LYP(D3)/SDD+def2-TZVP//B3LYP(D3)/SDD+def2-SVP level of theory (the values in parentheses are G (in kcal mol -1 )). Reductive elimination from III-L 1 . Bold arrows represent the energetically favoured pathways. Structure IV corresponds to helicene 2r coordinated to Pd L 1 . These reductive eliminations are enantiodetermining and the enantioselectivity is controlled by NCIs and steric repulsion between the substrate and ligand. For reductive elimination pathways with L 2 and selected NCI plots, see Supplementary Figs. 6 and 7.

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