QM/MM Calculations on Selectivity in Homogeneous Catalysis

被引：7

作者：

Jover, Jesus ^{[1
]}

Maseras, Feliu ^{[2
,3
]}

机构：

[1] Univ Barcelona, Dept Inorgan Chem, Fac Chem, C Marti & Franques 1, Barcelona 08028, Spain

[2] Barcelona Inst Sci & Technol, Inst Chem Res Catalonia ICIQ, Avgda Paisos Catalans 16, Tarragona 43007, Catalonia, Spain

[3] Univ Autonoma Barcelona, Dept Quim, Bellaterra 08193, Catalonia, Spain

来源：

COMPUTATIONAL STUDIES IN ORGANOMETALLIC CHEMISTRY | 2016年 / 167卷

关键词：

Cyclopropanation; Hydroformylation; Hydrogenation; QM/MM calculations; Selectivity; ASYMMETRIC HYDROGENATION; RHODIUM COMPLEXES; REACTION PATHWAYS; ORIGIN; HYDROFORMYLATION; CYCLOPROPANATION; MECHANISM; ENANTIOSELECTIVITY; LIGANDS; GEOMETRY;

D O I：

10.1007/430_2015_188

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The application of QM/MM methods to the study of the reaction mechanisms involved in chemo-, regio-, and enantio-selective processes has been a very productive area of research in the last two decades. This review summarizes basic general ideas in both QM/MM methods and the computational study of selectivity and presents selected results on the study of three of the most representative examples of these applications: rhodium-catalyzed hydrogenation, rhodium-catalyzed hydroformylation, and copper-catalyzed cyclopropanation.

引用

页码：59 / 79

页数：21

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