Fig. 8: DFT studies. | Nature Communications

Fig. 8: DFT studies.

From: Enantioselective synthesis of chiral α,α-dialkyl indoles and related azoles by cobalt-catalyzed hydroalkylation and regioselectivity switch

Fig. 8

a Calculated enantiodetermining and regio-selective transition states using L6 as ligand. b Energy profile on the MHAT process using L12 as ligand; doublet is represented in blue line and quartet is depicted in red; the relative free energies and electronic energies (in parentheses) are given in kcal/mol. c Calculated Mulliken spin densities for transition states of MHAT and radical recombination; α electron densities are shown in blue lobe while β electron densities are plotted in red lobe.

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