Mechanistic investigations via DFT support the cooperative heterobimetallic C–H and O–H bond activation across TaIr multiple bonds | Zendy

Iker Del Rosal | Zendy; Sébastien Lassalle | Zendy; Chiara Dinoi | Zendy; Chloé Thieuleux | Zendy; Laurent Maron | Zendy; Clément Camp | Zendy

Open Access

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

Author(s) -

Iker Del Rosal,

Sébastien Lassalle,

Chiara Dinoi,

Chloé Thieuleux,

Laurent Maron,

Clément Camp

Publication year - 2020

Publication title -

dalton transactions

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.98

H-Index - 184

eISSN - 1477-9234

pISSN - 1477-9226

DOI - 10.1039/d0dt03818k

Subject(s) - iridium , tantalum , chemistry , bond , join (topology) , stereochemistry , crystallography , catalysis , business , organic chemistry , combinatorics , mathematics , finance

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.

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