Fig. 4: Gibbs free energy profile for the enantioselective formation of chiral B(sp3) compound 3a. | Nature Communications

Fig. 4: Gibbs free energy profile for the enantioselective formation of chiral B(sp3) compound 3a.

From: Organocatalytic iminium-assisted asymmetric B(sp²)-to-B(sp³) transformation

Fig. 4

The free energies were computed at SMD(diethylether)-M06-2X/def2-TZVP//M06-2X/(def2-TZVPPD for Ag and def2-SVP for all other atoms) level of theory. All values are given in kcal mol−1 with respect to the starting catalyst D, and all other substrates. TDI turnover frequency-determining intermediate, TDTS turnover frequency-determining transition state.

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