Fig. 6: The relative Gibbs energy profiles of the different pathways computed at the M06–2X/6–311 + G(d, p)/IEF-PCMdichloromethane //M06–2X/6–31 G(d, p)/IEF-PCMdichloromethane level of theory. | Nature Communications

Fig. 6: The relative Gibbs energy profiles of the different pathways computed at the M06–2X/6–311 + G(d, p)/IEF-PCMdichloromethane //M06–2X/6–31 G(d, p)/IEF-PCMdichloromethane level of theory.

From: Azocarboxamide-enabled enantioselective regiodivergent unsymmetrical 1,2-diaminations

Fig. 6: The relative Gibbs energy profiles of the different pathways computed at the M06–2X/6–311 + G(d, p)/IEF-PCMdichloromethane //M06–2X/6–31 G(d, p)/IEF-PCMdichloromethane level of theory.

The structures shown in light green and pink color backgrounds are respectively associated with the stationary points involved in CPA-7 catalyzed (4 + 2) and (3 + 2) cyclizations between 1e and 2a.

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