Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis

Adam Martin, Ramiz Boulos, K Iyer, Alexandre Sobolev, Charles Bond, Jerry Atwood, Scott Dalgarno, Colin Raston

    Research output: Contribution to journalArticlepeer-review

    2 Citations (Scopus)

    Abstract

    Hirshfeld surface analysis of the 'ordered' inner phase of the molecular capsule complex, [(chloroform)6@C-n-butylpyrogallol[4]arene) 6], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations show that adding two or three hydrogen molecules to the six solvent molecules is energetically favoured, and this correlates with NMR studies.

    Original languageEnglish
    Pages (from-to)9882-9884
    Number of pages3
    JournalChemical Communications
    Volume47
    Issue number35
    DOIs
    Publication statusPublished - 21 Sep 2011

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