Theoretical insights for generation of terminal metal-oxo species and involvement of the "oxo wall".

Calculations based on density functional theory were undertaken for formation of terminal metal-oxo from metal hydroperoxo species with buea ligand. The energy barriers for cleavage of the O⋯O bond were higher for late transition metals than early transition metals, which unveiled formation of the "oxo wall". Our computed structural correlations also supported the concept of the oxo wall. [ABSTRACT FROM AUTHOR]

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