0635820 - ÚFCH JH 2026 RIV US eng J - Journal Article
Clarke, C. J. - Burrow, E. M. - Verlet, Jan Raf Rogier
The Influence of Water Molecules on the π* Shape Resonances of the Thymine Anion.
Journal of Physical Chemistry A. Roč. 129, č. 26 (2025), s. 5771-5778. ISSN 1089-5639. E-ISSN 1520-5215
Institutional support: RVO:61388955
Keywords : low-energy electrons * single-strand breaks * photoelectron-spectroscopy * hydrated electron * cluster anions * thermionic emission * dna * attachment * dynamics * states
OECD category: Physical chemistry
Impact factor: 2.7, year: 2023 ; AIS: 0.562, rok: 2023
Method of publishing: Open access
DOI: https://doi.org/10.1021/acs.jpca.5c01948

Low-energy electrons have been shown to resonantly attach to DNA, inducing strand breakages and other damaging lesions. While computational studies have suggested that the nucleobase moieties can serve as the initial attachment site, there remains ambiguity over the exact character of the temporary anion resonances that form due to the unestablished role of the surrounding environment. Here, we investigate the influence of an aqueous environment on the low-lying anion shape resonances of the pi* character of the thymine anion by applying frequency-resolved photoelectron spectroscopy to thymine-water cluster anions, T-(H2O) n , with an increasing degree of hydration, n. Our results indicate that spontaneous solvent rearrangement will stabilize the pi 2* and pi 3* states into bound electronic states, and we observe evidence for internal conversion to the anion ground state, further aiding long-term electron capture via these resonances.
Permanent Link: https://hdl.handle.net/11104/0366844