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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 3.

Figure 3.

Free energy diagram for energetically accessible excited states of 2A (in blue) and 3A (in red) from PBE0-D3/BS1. The lowest energy, thermally accessible triplet excited state is 3MC, which leads to ligand loss and photodissoclation products. The 3MLCT state would lead to singlet oxygen, but this most likely quickly converts to 3MC for 2A and 3A before It comes in contact with oxygen.