A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone

被引：18

作者：

Polo, Victor ^{[1
]}

Schrock, Richard R. ^{[2
]}

Oro, Luis A. ^{[3
]}

机构：

[1] Univ Zaragoza, Fac Ciencias, Inst Biocomputac & Fis Sistemas Complejos BIFI, Dept Quim Fis, E-50009 Zaragoza, Spain

[2] MIT, Dept Chem, Cambridge, MA 02139 USA

[3] Univ Zaragoza, CSIC, Fac Ciencias, Dept Quim Inorgan,ISQCH, E-50009 Zaragoza, Spain

来源：

CHEMICAL COMMUNICATIONS | 2016年 / 52卷 / 96期

关键词：

DENSITY-FUNCTIONAL THEORY; HOMOGENEOUS HYDROGENATION; REACTION-MECHANISM; GAS-PHASE; COMPLEXES; ALCOHOLS; EXCHANGE; OLEFINS; KETONES; LIGAND;

D O I：

10.1039/c6cc07875c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The positive effect of the addition of water to acetone hydrogenation by [RhH2(PR3)(2)S-2](+) catalysts has been studied by DFT calculations. The studied energetic profiles reveal that the more favourable mechanistic path involves a hydride migration to the ketone followed by a reductive elimination that is assisted by two water molecules.

引用

页码：13881 / 13884

页数：4

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