Theoretical insights for generation of terminal metal-oxo species and involvement of the “oxo wall”

Abstract

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.