Fig. 4: Calculated transition states of the conjugated addition reaction. | Nature Communications

Fig. 4: Calculated transition states of the conjugated addition reaction.

From: Diastereodivergent chiral aldehyde catalysis for asymmetric 1,6-conjugated addition and Mannich reactions

Fig. 4

The structures of TSs to form 5a by the 1,6-conjugate addition catalysed by 3b and 4f at the M06-2X/6-31(d) // M06-2X/6-31 + +G(d,p) level and energy are given in kcal/mol relative energy of C-3b-RS-TS1 and C-4f-SS-TS1. Dr and ee values shown in the parentheses are the predicted data given by computational study.

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