{
  "abstract": "Biological allostery enables precise molecular recognition and complex function, yet emulating this phenomenon in aqueous synthetic systems remains a significant challenge. Here, we demonstrate that remote cis-capping ligand (L C ) effects can reconfigure a dynamic metal-organic cage (MOC) system for pronounced allosteric guest uptake and release in water. Incorporation of bipyridine (bpy) as L C into a (Pd-L C ) 6 TImB 4 MOC (TImB = 1,3,5-tri(1H-imidazol-1-yl)benzene) shifts the isomer preference from a tube, favored when L C = tetramethylethylenediamine (tmeda), to a capsule-dominated ensemble, while also inducing axial elongation of the minor tube isomer. DFT calculations reveal two remote effects of bpy: (i) TImB planarization is more readily accommodated – a conformation required for capsule isomer; (ii) a broader range of Pd-imidazole rotations are permittable, enabling the minor tube isomer to elongate. A consequence of these effects is a capsule dominated state that hinders the encapsulation of linear aromatic guests, including a water-insoluble BODIPY fluorophore. We show that SO 4 2‒ acts as an exohedral allosteric effector, triggering upregulation of a BODIPY-binding tube state and a pronounced increase in emission. Removal of the effector anion regenerates the non-binding state, promoting slow release of the BODIPY cargo; a process which operates for other linear guests. This work establishes a general strategy based on remote ligand effects and an allosteric anion effector to control molecular catch-and-release in water.",
  "abstract_shown": true,
  "affiliations": [
    "College of Science and Engineering",
    "Flinders University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Jemma I. Virtue"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Asja A. Kroeger"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Martin R. Johnston"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Michelle L. Coote"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Witold M. Bloch",
      "orcid": "0000-0003-1084-1287"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/d8et817dhc5ny.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010432/v1",
  "fulltext_url": null,
  "id": "d8et817dhc5ny",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010432/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1605|Supramolecular Chemistry and Complexes"
    ]
  ],
  "openalex": "W7221809546",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010432/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-13",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/d8et817dhc5ny.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:24Z",
      "native_id": "10.26434/chemrxiv.15010432",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010432/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1605|Supramolecular Chemistry and Complexes",
      "subfield": "organic"
    }
  ],
  "title": "Aromatic cis-capping ligands reconfigure a coordination cage system for allosterically controlled BODIPY uptake and release",
  "title_text": "Aromatic cis-capping ligands reconfigure a coordination cage system for allosterically controlled BODIPY uptake and release",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:24Z",
  "url": "https://research.draconitic.com/paper/d8et817dhc5ny",
  "venue": "ChemRxiv",
  "versions": []
}