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. Author manuscript; available in PMC: 2023 Mar 2.
Published in final edited form as: J Am Chem Soc. 2022 Mar 30;144(14):6516–6531. doi: 10.1021/jacs.2c01356

Figure 1.

Figure 1.

(A) Two possible photocatalytic approaches to Ni(II)─bpy mediated C─O bond formation. (B) Left: Energy diagram showing the direct excitation mechanistic pathway proposed in Reference 16. The structure of the tetrahedral triplet ligand field excited state 3(d-d) is shown. Right: PESs as described in Reference 29 with ab initio calculations showing the 3LMCT-based repulsive surface (in red) responsible for Ni─C bond homolysis. Note that T1 is the 3(d-d) state. The antibonding d(x2-y2)/C(sp2)* orbital is depicted. (C) Summary of this research.