Figure 2: DFT studies of intermediate II and the roles of urea co-catalyst. | Nature Communications

Figure 2: DFT studies of intermediate II and the roles of urea co-catalyst.

From: A reaction mode of carbene-catalysed aryl aldehyde activation and induced phenol OH functionalization

Figure 2

(a) Structure of II and key interatomic distances (in Å). (b) Resonance structures of II. (c) Schematic drawing of A3-TS21-A. (d) NCI plot for A3-TS21-A. Green surfaces represent attractive interactions. Some atoms are omitted for clarity. (e) NCI plots for A3-TS21-A and A3-TS21-A-minor. Relative free energies (kcal mol−1) are with respect to A3-TS21-A.

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