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    Computational methodology for chirality determination in the Soai reaction by crystals: γ-glycine

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    Authors
    Carter, Damien
    Kahr, B.
    Rohl, Andrew
    Date
    2012
    Type
    Journal Article
    
    Metadata
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    Citation
    Carter, Damien and Kahr, Bart and Rohl, Andrew. 2012. Computational methodology for chirality determination in the Soai reaction by crystals: γ-glycine. Theoretical Chemistry Accounts. 131 (2): pp. 1125-1131.
    Source Title
    Theor Chem Acc
    DOI
    10.1007/s00214-012-1125-y
    ISSN
    14322234
    URI
    http://hdl.handle.net/20.500.11937/38423
    Collection
    • Curtin Research Publications
    Abstract

    The autocatalytic Soai reaction gives abundant evidence of the enantioselective adsorption of organic compounds on a variety of crystals. Computational modelling can provide insight into mechanisms of enantioselectivity. Here, we use a combination of simulated annealing, forcefield, and quantum mechanical methods to examine interactions of pyrimidyl-5-carbaldehyde and 2-methylpyrimidyl-5-carbaldehyde with surfaces of γ-glycine. Using binding energy results, we predict the exposure of the pro-stereogenic S face of pyrimidyl-5-carbaldehyde (~65%) and 2-methylpyrimidyl-5-carbaldehyde (>90%) on the (1 Ī 0) and ( Ī 1 0) surfaces. The aim is to develop a robust computational methodology that can be applied to understanding crystal-biased asymmetric synthesis.

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