Quantum chemical insights into reactivity trends of half-sandwich Os( ii ), Ru( ii ), Ir( iii ) and Rh( iii ) complexes: hydrolysis, cysteine binding, and NADH oxidation from DFT analysis
Abstract
), and Ru(II) species exhibiting the highest redox flexibility among the three metals. Collectively, these results establish quantitative structure-reactivity relationships linking metal electrophilicity, ligand field effects, and catalytic adaptability, providing mechanistic insights that guide the rational design of redox-active half-sandwich complexes for biomedical and catalytic applications.
Fields of Study & Subjects
Organometallic Complex Synthesis and Catalysis
Metal complexes synthesis and properties
Metal-Catalyzed Oxygenation Mechanisms
Publication details
- Journal / source
- Dalton Transactions
- Volume
- 55
- Issue
- 9
- Pages
- 3896–3908
- Publication date
- 1 January 2026
- Language
- EN