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. Author manuscript; available in PMC: 2022 Feb 15.
Published in final edited form as: Inorg Chem. 2021 Feb 3;60(4):2138–2148. doi: 10.1021/acs.inorgchem.0c02027

Figure 5.

Figure 5.

Free energy diagram for energetically accessible excited states of 2B (In blue) and 3B (in red) from PBE0-D3/BS1. The 3MLCT state is readily accessed and should lead to singlet oxygen formation. Furthermore, the 3MC (which leads to ligand loss) is not accessible and this explains the relative lack of photodissociation for 2B and 3B.