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Open Access Modelling Reactions at the Active Sites of Chiral Ruthenium Catalysts Using Density Functional Theory

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Selectivity is a key success factor in the chiral catalyst technologies market. Understanding the fundamental processes that occur when a reagent interacts with a homogeneous single site catalyst, both in its approach and at the active site, is therefore critical to the rational design of new catalysts. Ruthenium-based asymmetric hydrogenation catalysts have been considered as part of a collaborative research project. [(S)-XylBINAP-RuH2-(S,S)-DPEN], first developed by Noyori (1‐3), is studied as the parent or prototype model of a series of efficient hydrogenation catalysts, among them the catalysts based on the P-Phos, PhanePhos and ParaPhos ligand families (4).

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Document Type: Research Article

Publication date: April 1, 2007

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