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 OMIDLINE HORIZONTAL ELLIPSISO 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.

Automated summary

Calculations based on density functional theory were used to analyze the energy barrier for the formation of terminal metal-oxo from metal hydroperoxo species with buea ligand. The results showed that the energy barriers for the cleavage of the OMIDLINE HORIZONTAL ELLIPSISO bond were higher for late transition metals compared to early transition metals, supporting the concept of the oxo wall.