Theoretical insights for generation of terminal metal-oxo species and involvement of the "oxo wall". (18th August 2022)

• Record Type: Journal Article
• Authors: Monika, ; Aman, ; Ansari, Azaj
• Is Part Of: New journal of chemistry. Volume 46:Number 34(2022)
• Page Start: 16269
• Page End: 16272
• Publication Date: 2022-08-18
• Subjects: Chemistry -- Periodicals; Chimie -- Périodiques; 540
• DOI: 10.1039/d2nj03098e
• Languages: English
• ISSNs: 1144-0546

Abstract

Abstract : This work is based on a deep insight on the formation of high-valent metal-oxo by the O⋯O bond cleavage of metal hydroperoxo species and our theoretical findings also illustrate the concept "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.