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. Author manuscript; available in PMC: 2021 Mar 18.
Published in final edited form as: J Am Chem Soc. 2020 Mar 4;142(11):5017–5023. doi: 10.1021/jacs.0c01330

Figure 1.

Figure 1.

Comparison of DFT-computed barriers for Ni(0)-catalyzed C–I oxidative addition, employing dppm as the ligand. Free energies in toluene are in kcal/mol and were calculated under the M06/def2-TZVPP-SMD(toluene)//B3LYP-D3(BJ)/def2-SVP-SMD(toluene) level of theory.