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. 2023 Feb 4;145(6):3786–3794. doi: 10.1021/jacs.2c13318

Figure 5.

Figure 5

DFT-calculated (BP86-D3/def2TZVP)22 potential energy surface of the proposed mechanism of 1+-catalyzed hydrodefluorination of 3 by PhSiH3. Free Gibbs energies (enthalpies) are given relative to the starting materials.