Mechanistic Investigations via DFT Support the Cooperative Heterobimetallic C-H and O-H Bond Activation Across Ta=Ir Multiple Bonds

Iker Del rosal (1) , Sébastien Lassalle (2) , Laurent Maron (1) , Chiara Dinoi (1) , Chloé Thieuleux (2, 3) , Clément Camp (2)

1 LPCNO - Laboratoire de physique et chimie des nano-objets
2 C2P2 - Laboratoire de Chimie, Catalyse, Polymères et Procédés, R 5265
3 CP2M - Catalyse, Polymérisation, Procédés et Matériaux

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

Iker Del rosal, Sébastien Lassalle, Laurent Maron, Chiara Dinoi, Chloé Thieuleux, et al.. Mechanistic Investigations via DFT Support the Cooperative Heterobimetallic C-H and O-H Bond Activation Across Ta=Ir Multiple Bonds. Dalton Transactions, 2020, ⟨10.1039/D0DT03818K⟩. ⟨hal-03009651⟩