Fig. 6: DFT-computed free energy diagram for the Büchner and arene cyclopropanation reactions. | Nature Communications

Fig. 6: DFT-computed free energy diagram for the Büchner and arene cyclopropanation reactions.

From: Asymmetric Büchner reaction and arene cyclopropanation via copper-catalyzed controllable cyclization of diynes

Fig. 6

Relative free energies (ΔG, in kcal/mol) were computed at: a (PCM, solvent = toluene)-PBE0-D3/6-311 + + G(d,p)-SDD//B3LYP-D3/6-31 G(d)-LANL2DZ level of theory. b (PCM, solvent = 2-MeTHF)-PBE0-D3/6-311 + + G(d,p)-SDD//B3LYP-D3/6-31 G(d)-LANL2DZ level of theory.

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