Figure 4: Reactions for enantioenriched medium-sized ketones through chirality transfer strategy and DFT calculation. | Nature Communications

Figure 4: Reactions for enantioenriched medium-sized ketones through chirality transfer strategy and DFT calculation.

From: Radical aryl migration enables diversity-oriented synthesis of structurally diverse medium/macro- or bridged-rings

Figure 4

(a) Access to enantioenriched azido- and trifluoromethyl substituted medium-sized ketone from enantiopure 1A. (b,c) Access to enantioenriched trifluoromethyl- and phosphonyl substituted medium-sized ketone from enantiomerically pure 1Q*. (d) DFT calculation for mechanistic investigation. The calculated potential energy surfaces for aryl migration and ring expansion processes at M11/BS level of theory in 1,4-dioxane with the full optimization using smd model (BS refers to the used basis sets. For C, H, O, F atoms, the 6−31+G** basis set was used and for Br atoms, the Aug-cc-PVTZ basis set was used).

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