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. 2023 Jul 24;14:4438. doi: 10.1038/s41467-023-40164-6

Fig. 2. Preliminary density functional theory (DFT) calculations on the racemization processes and condition optimization.

Fig. 2

a Activation energy barrier for axial rotation of 3-bromo-2,1-borazaronaphthalene 1a. b Activation energy barrier for axial rotation of 3-bromo-naphthalene 1a-C. c Activation energy barrier for axial rotation of 3-Pd-2,1-borazaronaphthalene via a TS featuring tetracoordinate boron geometry, TS-Pd. d Condition optimization for palladium-catalyzed dynamic kinetic asymmetric cross-coupling.