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. Author manuscript; available in PMC: 2017 Nov 24.
Published in final edited form as: Nature. 2016 Nov 2;539(7630):546–550. doi: 10.1038/nature19849

Figure 4. DFT-computed pathways for the activation of C–C bonds in cyclopentanones.

Figure 4

a, The computed reaction energy profile of the reaction with cyclopentanone 1a. L, ligand; TS, transition state; ΔGsol, Gibbs free energy with respect to 41b (given in kcal mol−1); ΔHsol, enthalpy with respect to 41b (given in kcal mol−1). b, Transition states during C–C bond activation. ΔG‡, Gibbs free energy of activation. c, Transition states during C–H bond cleavage. Energies are computed at the M06/SDD–6-311+G(d,p)/SMD (1,4-dioxane) level of theory, with geometries optimized at the B3LYP/LANL2DZ–6-31G(d) level (see Supplementary Information for more details and references).