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. 2023 Nov 29;4(2):223–228. doi: 10.1021/acsorginorgau.3c00053

Figure 1.

Figure 1

Computed Gibbs free energy profile diagram for the redox-neutral decarboxylative cross-coupling reaction catalyzed by the photocatalyst 4CzIPN and the LnNi0 species A obtained at the UB3LYP-D3(BJ)/6-31G**,LANL2DZ(Ni)+SMD(DMF)//UB3LYP-D3(BJ)/6-31G*,LANL2DZ(Ni) level of theory. The relative Gibbs free energies (in kcal/mol) of all intermediates and transition states are with respect to the oxamate anion 1a′, 4CzIPN in singlet state, LnNi0 species A, and the aryl bromide 2a. Ln = 4,4′-di-tert-butyl-2,2′-dipyridyl (dtbbpy).