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- W641364276 abstract "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" @default.
- W641364276 created "2016-06-24" @default.
- W641364276 creator A5002622311 @default.
- W641364276 date "2014-01-01" @default.
- W641364276 modified "2023-09-27" @default.
- W641364276 title "Computational Studies of Transition Metal-Catalyzed Asymmetric Transfer Hydrogenation Reactions" @default.
- W641364276 hasPublicationYear "2014" @default.
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