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DFT calculated [B3LYP/6–31+G(d)] free energy diagram (in kcal/mol) for the proposed C–H amination mechanism for the cyclization of 9 into 2-phenyl-5,5-dimethylpyrrolidine (10) mediated by (TrHBOX)Ni(py) (4) with energies corresponding to the S enantiomer in red and the R enantiomer in blue.
