Water-assisted H-H bond splitting mediated by [CpRu(PTA)2Cl] (PTA=1,3,5-triaza-7-phosphaadamantane).: A DFT analysis

被引：53

作者：

Rossin, Andrea

Gonsalvi, Luca

Phillips, Andrew D.

Maresca, Olivier

Lledos, Agusti

Peruzzini, Maurizio

机构：

[1] CNR, ICCOM, I-50019 Florence, Italy

[2] Univ Autonoma Barcelona, Dept Quim, E-08193 Barcelona, Spain

来源：

ORGANOMETALLICS | 2007年 / 26卷 / 14期

关键词：

D O I：

10.1021/om061023a

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A DFT study using a "discrete-continuum" modeling of the reaction medium, employed to unravel the role of water in the activation of dihydrogen by [CpRu(PTA)(2)Cl] (PTA = 1,3,5-triaza-7-phosphaadamantane), has revealed that the solvent takes an active part in lowering the energy barriers of the overall heterolytic splitting of the H-H bond. PTA itself promotes the heterolytic activation of the Ru(eta(2)-H-2) bond through one of its nitrogen atoms via a solvent-mediated intramolecular proton transfer.

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页码：3289 / 3296

页数：8

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