Mechanistic Investigations via DFT Support the Cooperative Heterobimetallic C-H and O-H Bond Activation Across Ta=Ir Multiple Bonds
Résumé
A rare heterobimetallic oxidative addition of X-H (X = C, O) bonds is reported. DFT suggests that steric constraints around the bimetallic core play a critical role to synergistically activate C-H bonds across the two metals and thus explains the exceptional H/D exchange catalytic activity of unhindered surface organometallic Ta/Ir species observed experimentally.
Domaines
Chimie| Origine | Fichiers produits par l'(les) auteur(s) |
|---|