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Computational Studies of Transition Metal-Catalyzed Asymmetric Transfer Hydrogenation Reactions
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för organisk kemi.
2014 (engelsk)Licentiatavhandling, med artikler (Annet vitenskapelig)
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

sted, utgiver, år, opplag, sider
Stockholm: Stockholms universitets förlag, 2014. , s. 42
HSV kategori
Forskningsprogram
organisk kemi
Identifikatorer
URN: urn:nbn:se:su:diva-106279OAI: oai:DiVA.org:su-106279DiVA, id: diva2:735685
Presentation
2014-03-31, Svante Arrhenius väg 16 C, Stockholm, 14:00 (engelsk)
Tilgjengelig fra: 2014-07-30 Laget: 2014-07-30 Sist oppdatert: 2022-02-23bibliografisk kontrollert

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