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. Author manuscript; available in PMC: 2023 Sep 27.
Published in final edited form as: Inorg Chem. 2023 Aug 16;62(34):14010–14027. doi: 10.1021/acs.inorgchem.3c02048

Scheme 3.

Scheme 3.

Representative computed NiI/III catalytic cycle for the cross-coupling of C(sp2) vinyl and C(sp3) benzyl electrophiles. Relative Gibbs free energy values were computed at the TPSSh (CPCM) level for X = Br. Reactions involving electron transfers were corrected by adding the energy of Mn0/2+ redox couple or TDAE0/+, which were used as the external reducing agents in refs. 54 and 7. Note that we have adopted values of E° = −1.94 V vs. Fc+/0 for Mn2+/0 obtained from the experiments in refs. 48 and 70 and E° = −1.34 V vs. Fc+/0 for TDAE+/0 from computations in this article.