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  • 1.
    Ahlford, Katrin
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ryberg, Per
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Adolfsson, Hans
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Nordin, Mikael
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Himo, Fahmi
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Mechanistic investigation of enantioswitchable catalysts for asymmetric transfer hydrogenation2010In: Abstracts of Papers, 239th ACS National Meeting, San Francisco , CA, United States, March 21-25, 2010, Washington: American Chemical Society , 2010Conference paper (Other academic)
  • 2.
    Nordin, Mikael
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Computational Studies of Transition Metal-Catalyzed Asymmetric Transfer Hydrogenation Reactions2014Licentiate 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

  • 3.
    Nordin, Mikael
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Liao, Rong-Zhen
    Ahlford, Katrin
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Adolfsson, Hans
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Himo, Fahmi
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Theoretical study of asymmetric transfer hydrogenation of ketones catalyzed by amino acid derived rhodium complexes2012In: ChemCatChem, ISSN 1867-3880, E-ISSN 1867-3899, Vol. 4, no 8, p. 1095-1104Article in journal (Refereed)
    Abstract [en]

    Density functional theory calculations are employed to study the asymmetric transfer hydrogenation of ketones catalyzed by rhodiumarene complexes containing hydroxamic acid-functionalized amino acid ligands. Firstly, the ligandmetal binding is investigated and it is shown that both the N,N and O,O binding modes Are viable. For each of these, the full free energy profile for the transfer hydrogenation is calculated according to the outer-sphere reaction mechanism. Three factors are demonstrated to influence the stereoselectivity of the process, namely the energy difference between the metalligand binding modes, the energy difference between the intermediate hydrogenated catalyst, and the existence of a stabilizing CHp interaction between the Cp* ligand of the catalyst and the phenyl moiety of the substrate. Theoretical reproduction of the selectivity of a slightly modified ligand that is shown experimentally to yield the opposite enantioselectivity corroborates these results. Finally, a technical observation made is that inclusion of dispersion interactions (using the B3LYP-D2 correction or the M06 functional) proved to be very important for reproducing the enantioselectivity.

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