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. Author manuscript; available in PMC: 2025 Mar 1.
Published in final edited form as: Nat Catal. 2024 Jan 9;7(3):242–251. doi: 10.1038/s41929-023-01089-x

Fig. 7 |. Proposed reaction mechanism and DFT calculations.

Fig. 7 |

a, Computed Gibbs energy profiles for competing pathways for indene ring expansion from C-centred radical I• intermediate. Calculated Gibbs free energies (uB3LYP-D3/def2tzvpp//uB3LYP/def2svp–CPCM (acetonitrile)) are given in kcal mol−1. b, Energetics for the formation of intermediate• promoted by single electron transfer between the triplet [RuII] and reagent 2f. For computational details, see Supplementary Methods.