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PreprintCC BYChemRxiv

Conformational Dynamics of Cation-Cryptophane Complexes by Ion Mobility Mass Spectrometry

  • Oscar H. Lloyd Williams1,2
  • Niklas Geue3
  • Thomas D. Hoare3
  • Hari R. Newnham3
  • Holly S. Hollomon1,2
  • Lachlan J, Jekimovs4,5
  • David L. Marshall6,5
  • Michael C. Pfrunder4,5,7
  • Berwyck L. J. Poad4,5
  • Perdita E. Barran3
  • Thierry Brotin8,9
  • Nicole J. Rijs1,2
9 affiliations
  1. 1School of Chemistry
  2. 2UNSW Sydney
  3. 3Michael Barber Centre for Collaborative Mass Spectrometry, Manchester Institute of Biotechnology, Department of Chemistry, The University of Manchester, 131 Princess Street, Manchester, UK, M1 7DN
  4. 4School of Chemistry and Physics
  5. 5Queensland University of Technology
  6. 6Central Analytical Research Facility
  7. 7Centre for Materials Science
  8. 8Laboratoire de Chimie
  9. 9CNRS UMR
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Abstract

Cryptophanes can selectively encapsulate small molecules and cations. Tuning host-guest selectivity requires insight into molecular recognition, which is analytically accessible with ion mobility mass spectrometry (IM-MS) via the conformational dynamics of complexation. Using activated IM-MS to differentiate between encapsulated and externally associated species, anti -cryptophanes complexes of the cation H + , Li + , Na + , K + , Rb + , Cs + , Mg 2+ , and Ag + were investigated. The m/z of fragments are characteristic of the binding mode of the host and guest pair. Using the combination of characteristic m/z and changes in ion mobility, IM-MS was sensitive to the host’s binding mode and provided further support to whether encapsulation had taken place. These findings demonstrate that activated IM-MS can sensitively probe cryptophane binding modes and provide new insight into the selectivity of cation encapsulation.

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Cite

BibTeXRIS
BibTeX
@misc{williams2026conformational,
  title = {{Conformational Dynamics of Cation-Cryptophane Complexes by Ion Mobility Mass Spectrometry}},
  author = {Oscar H. Lloyd Williams and Niklas Geue and Thomas D. Hoare and Hari R. Newnham and Holly S. Hollomon and Lachlan J, Jekimovs and David L. Marshall and Michael C. Pfrunder and Berwyck L. J. Poad and Perdita E. Barran and Thierry Brotin and Nicole J. Rijs},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010979/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010979/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Conformational Dynamics of Cation-Cryptophane Complexes by Ion Mobility Mass Spectrometry
AU  - Oscar H. Lloyd Williams
AU  - Niklas Geue
AU  - Thomas D. Hoare
AU  - Hari R. Newnham
AU  - Holly S. Hollomon
AU  - Lachlan J, Jekimovs
AU  - David L. Marshall
AU  - Michael C. Pfrunder
AU  - Berwyck L. J. Poad
AU  - Perdita E. Barran
AU  - Thierry Brotin
AU  - Nicole J. Rijs
PY  - 2026
DA  - 2026/10/23
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010979/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010979/v1
AB  - Cryptophanes can selectively encapsulate small molecules and cations. Tuning host-guest selectivity requires insight into molecular recognition, which is analytically accessible with ion mobility mass spectrometry (IM-MS) via the conformational dynamics of complexation. Using activated IM-MS to differentiate between encapsulated and externally associated species, anti -cryptophanes complexes of the cation H + , Li + , Na + , K + , Rb + , Cs + , Mg 2+ , and Ag + were investigated. The m/z of fragments are characteristic of the binding mode of the host and guest pair. Using the combination of characteristic m/z and changes in ion mobility, IM-MS was sensitive to the host’s binding mode and provided further support to whether encapsulation had taken place. These findings demonstrate that activated IM-MS can sensitively probe cryptophane binding modes and provide new insight into the selectivity of cation encapsulation.
ER  -