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Mechanistic investigations via DFT support the cooperative heterobimetallic C–H and O–H bond activation across TaIr multiple bonds†
Iker Del Rosal,Sébastien Lassalle,Chiara Dinoi,Chloé Thieuleux,Laurent Maron,Clément Camp
Dalton Transactions Pub Date : 11/16/2020 00:00:00 , DOI:10.1039/D0DT03818K
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.

Graphical abstract: Mechanistic investigations via DFT support the cooperative heterobimetallic C–H and O–H bond activation across Ta [[double bond, length as m-dash]] Ir multiple bonds
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