Fig. 5: DFT calculation and mechanism studies. | Nature Synthesis

Fig. 5: DFT calculation and mechanism studies.

From: Difunctionalization of bicyclo[1.1.0]butanes enabled by merging C−C cleavage and ruthenium-catalysed remote C−H activation

Fig. 5

a, Computed relative Gibbs free energies (ΔG338.15) in kcal mol−1 for radical attack at the monosubstituted BCB 1a and disubstituted BCB 1m were conducted at the B3LYP-D3BJ/def2-TZVP-SMD(1,4-dioxane)//PBE0-D3BJ/def2-SVP level of theory. b, p-Cymene-free ruthenacycle complex 66 as the catalyst. c, Carboxylate-free ruthenium(II) phosphine complex 67 as the catalyst. d, Proposed catalytic cycle associated with relative Gibbs free energies (ΔG338.15) in kcal mol−1 based on our mechanism studies and DFT calculation. RF, difluoroalkyl; P, P(4-CF3C6H4)3; L, 1,4-dioxane, 2a and so on.

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