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http://hdl.handle.net/2445/142604
Title: | QM/MM calculations on selectivity in homogeneous catalysis |
Author: | Jover Modrego, Jesús Maseras Cuní, Feliu |
Keywords: | Catàlisi Hidrogenació Hidroformilació Catalysis Hydrogenation Hydroformylation |
Issue Date: | 2016 |
Publisher: | Springer Verlag |
Abstract: | 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. |
Note: | Versió postprint del document publicat a: |
It is part of: | Structure and Bonding, 2016, vol. 167, p. 59-79 |
URI: | http://hdl.handle.net/2445/142604 |
ISSN: | 0081-5993 |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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667377.pdf | 1.47 MB | Adobe PDF | View/Open |
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