Mechanisms of catalysis in confined spaces: hydrogenation of norbornadiene with a rhodium complex included in a self-folding cavitand

HAMILTON, Alex, GICQUEL, Michael, BALLESTER, Pablo and BO, Carles (2013). Mechanisms of catalysis in confined spaces: hydrogenation of norbornadiene with a rhodium complex included in a self-folding cavitand. Current Organic Chemistry, 17 (14), 1499-1506.

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Official URL: http://dx.doi.org/10.2174/1385272811317140006
Link to published version:: https://doi.org/10.2174/1385272811317140006
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    Abstract

    The reaction mechanism for the hydrogenation of norbornadiene (nbd) catalysed by bis-norbornadiene rhodium(I) [Rh(nbd)2]+ complex has been studied by means of DFT based methods, in the absence and in the presence of a self-folding octaamide cavitand. Formation of three products, norbornene, nortricyclene and a dimer is discussed. When the metal complex is encapsulated inside the cavitand, the steric crowding prevents formation of the dimer, while in the absence of the cavity, the dimer is the major product. Although energy differences between the studied reaction pathways are small, the present study explains the changes in regioselectivity when the hydrogenation reaction is carried out in a confined space.

    Item Type: Article
    Research Institute, Centre or Group - Does NOT include content added after October 2018: Biomolecular Sciences Research Centre
    Identification Number: https://doi.org/10.2174/1385272811317140006
    Page Range: 1499-1506
    Depositing User: Jamie Young
    Date Deposited: 29 May 2015 08:52
    Last Modified: 29 May 2015 08:52
    URI: http://shura.shu.ac.uk/id/eprint/9928

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