Theoretical study of the formation of metal–oxo species of the first transition series with the ligand 14-TMC: driving factors of the “Oxo Wall”

Dalton Trans., 2023, 52,14160-14169
DOI: 10.1039/D3DT02109B, Paper
Monika, Manjeet Kumar, Somi, Arup Sarkar, Manoj Kumar Gupta, Azaj Ansari
This work is based on the formation of high-valence metal–oxo species from the metal hydroperoxo species of the 3d series with two different ligand architectures. Our electronic structures and energy barriers support the concept of the “Oxo Wall”.
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