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

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Mechanistic investigations via DFT support the cooperative heterobimetallic C–H and O–H bond activation across TaIr multiple bonds
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-11-16 , DOI: 10.1039/d0dt03818k
Iker Del Rosal _{1,

2,

3,

4,

5} , Sébastien Lassalle _{6,

7,

8,

9,

10} , Chiara Dinoi _{1,

2,

3,

4,

5} , Chloé Thieuleux _{6,

7,

8,

9,

10} , Laurent Maron _{1,

2,

3,

4,

5} , Clément Camp _{6,

7,

8,

9,

10}

Affiliation

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.

中文翻译：

通过DFT进行的机理研究支持跨TaIr多个键的协同双金属C–H和O–H键活化

据报道，X–H（X = C，O）键极少见的异双金属氧化加成。DFT表明，双金属核周围的空间位阻对于协同活化两种金属的C–H键起着至关重要的作用，因此可以解释通过实验观察到的不受阻碍的表面有机金属Ta / Ir物种出色的H / D交换催化活性。

更新日期：2020-11-19

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