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Computational Studies of Transition Metal-Catalyzed Asymmetric Transfer Hydrogenation Reactions
Stockholm University, Faculty of Science, Department of Organic Chemistry.
2014 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis is based on two studies dealing with the computational investigation of asymmetric transfer hydrogenation reactions, in which hydrogen is transferred from a donor molecule (e.g. alcohol) to a substrate (ketone), via mediation of a metal-ligand catalyst complex. The catalysts, employing either rhodium or ruthenium in combination with pseudo-dipeptideligands, enantioselectively reduce acetophenone into the secondary alcohol. Stereochemically pure secondary alcohols are important intermediates in the synthesis of many pharmaceutical, agricultural and fine chemistry products. The demand for developing effective, mild and reproducible methods for making these alcohols is high.

The present studies were made using density functional theory calculations, aiming at explaining the sources of enantioselectivity in the reactions. The calculations reproduce the trends in enantioselectivity quite satisfactorily. In the analysis of the obtained free energy graphs and the optimized geometries several factors that contribute to the enantioselectivity are identified

Place, publisher, year, edition, pages
Stockholm: Stockholms universitets förlag, 2014. , 42 p.
National Category
Organic Chemistry
Research subject
Organic Chemistry
URN: urn:nbn:se:su:diva-106279OAI: diva2:735685
2014-03-31, Svante Arrhenius väg 16 C, Stockholm, 14:00 (English)
Available from: 2014-07-30 Created: 2014-07-30 Last updated: 2014-07-30Bibliographically approved

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Nordin, Mikael
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