Mechanistic investigations via DFT support the cooperative heterobimetallic C–H and O–H bond activation across TaIr multiple bonds

Abstract

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.