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The role of water molecules in the dissociation of an electron-molecule contact pair

Author

Listed:
  • Connor J. Clarke

    (Durham University)

  • E. Michi Burrow

    (Durham University)

  • Jan R. R. Verlet

    (Durham University
    Czech Academy of Sciences)

Abstract

The hydrated electron, e–(aq), is a potent reducing agent and a prototypical quantum solute. Reactions of e–(aq) often involve a contact pair comprised of a molecule and electron that are hydrated within a single sphere. However, a molecular-level understanding of the solvent-driven coordinate that links the contact pair to the free dissociated e–(aq) remains elusive. Here, we study this coordinate by kinetically trapping representative metastable intermediates as gas-phase clusters and probing them using photoelectron spectroscopy. We apply this methodology to uracil-water anion clusters, where key intermediates are identified with supporting quantum chemical calculations. Just a single water molecule drives the parent molecule and non-valence electron apart, thereby inhibiting geminate recombination to form the more stable valence-bound uracil anion. The electron-water binding is akin to bare water cluster anions, highlighting the link to larger clusters and e–(aq). Our results provide a molecular-level view of quantum solute hydration and, more broadly, of how water-driven electron-transfer reactions proceed.

Suggested Citation

  • Connor J. Clarke & E. Michi Burrow & Jan R. R. Verlet, 2025. "The role of water molecules in the dissociation of an electron-molecule contact pair," Nature Communications, Nature, vol. 16(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-57403-7
    DOI: 10.1038/s41467-025-57403-7
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    References listed on IDEAS

    as
    1. Caleb J. C. Jordan & Marc P. Coons & John M. Herbert & Jan R. R. Verlet, 2024. "Author Correction: Spectroscopy and dynamics of the hydrated electron at the water/air interface," Nature Communications, Nature, vol. 15(1), pages 1-1, December.
    2. Caleb J. C. Jordan & Marc P. Coons & John M. Herbert & Jan R. R. Verlet, 2024. "Spectroscopy and dynamics of the hydrated electron at the water/air interface," Nature Communications, Nature, vol. 15(1), pages 1-8, December.
    3. Fabrizio Messina & Olivier Bräm & Andrea Cannizzo & Majed Chergui, 2013. "Real-time observation of the charge transfer to solvent dynamics," Nature Communications, Nature, vol. 4(1), pages 1-6, October.
    4. Jinggang Lan & Majed Chergui & Alfredo Pasquarello, 2024. "Dynamics of the charge transfer to solvent process in aqueous iodide," Nature Communications, Nature, vol. 15(1), pages 1-8, December.
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