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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00618181" target="_blank" >RIV/61388955:_____/25:00618181 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0365167" target="_blank" >https://hdl.handle.net/11104/0365167</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41467-025-57403-7" target="_blank" >10.1038/s41467-025-57403-7</a>

Result language
angličtina
Original language name
The role of water molecules in the dissociation of an electron-molecule contact pair
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/EH22_008%2F0004649" target="_blank" >EH22_008/0004649: Quantum Engineering and Nanotechnology</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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