Issue 34, 2022

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.

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

Supplementary files

Article information

Article type
Communication
Submitted
23 Jun 2022
Accepted
03 Aug 2022
First published
04 Aug 2022

New J. Chem., 2022,46, 16269-16272

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

Monika, Aman and A. Ansari, New J. Chem., 2022, 46, 16269 DOI: 10.1039/D2NJ03098E

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