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    Structural similarity in chiral-achiral multi-component crystals

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    Seaton_CrystEngComm (1.922Mb)
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    Publication date
    2020
    Author
    Scowen, I.J.
    Alomar, T.S.
    Munshi, T.
    Seaton, Colin C.
    Keyword
    Co-crystals
    Chiral materials
    Computational chemistry
    Crystal engineering
    Rights
    © The Royal Society of Chemistry 2020. Reproduced in accordance with the publisher's self-archiving policy.
    Peer-Reviewed
    Yes
    
    Metadata
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    Abstract
    The creation of multi-component crystals between chiral and achiral components has gained increased interest in recent years. In many cases the overall crystal structure is similar with the creation of a pseudo-inversion centre in the enantiopure case. This allows for the formation of solid solutions between the two extremes, which may have applications within chiral resolution. Utilising a combination of database mining, computational prediction and experimental screening, the frequency of formation for such materials has been investigated showing that for co-crystals this occurs more frequently than for salts, though there is a limited number of samples to draw structural conclusions. Computational modelling indicates the prediction of such systems can be challenging due to the similarities in energy of many crystal structures, so development of tools to design such systems is required to fully utilise these concepts.
    URI
    http://hdl.handle.net/10454/17783
    Version
    Accepted manuscript
    Citation
    Scowen IJ, Alomar TS, Munshi T et al (2020) Structural similarity in chiral-achiral multi-component crystals. CrystEngComm. 22(43): 7334-7340.
    Link to publisher’s version
    https://doi.org/10.1039/D0CE00301H
    Type
    Article
    Collections
    Life Sciences Publications

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