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Interplay of protection and damage through intermolecular processes in the decay of electronic core holes in microsolvated organic molecules

Soft X-ray irradiation of molecules causes electronic core-level vacancies through photoelectron emission. In light elements, such as C, N, or O, which are abundant in the biosphere, these vacancies predominantly decay by Auger emission, leading inevitably to dissociative multiply charged states. It...

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Main Authors: Bloß, Dana (Author) , Kryzhevoi, Nikolai V. (Author) , Maurmann, Jonas (Author) , Schmidt, Philipp (Author) , Knie, André (Author) , Viehmann, Johannes H. (Author) , Küstner-Wetekam, Catmarna (Author) , Deinert, Sascha (Author) , Hartmann, Gregor (Author) , Trinter, Florian (Author) , Cederbaum, Lorenz S. (Author) , Ehresmann, Arno (Author) , Kuleff, Alexander I. (Author) , Hans, Andreas (Author)
Format: Article (Journal)
Language:English
Published: 06 Mar 2025
In: Physical chemistry, chemical physics
Year: 2025, Volume: 27, Issue: 18, Pages: 9329-9335
ISSN:1463-9084
DOI:10.1039/D4CP03907F
Online Access:Verlag, kostenfrei, Volltext: https://doi.org/10.1039/D4CP03907F
Verlag, kostenfrei, Volltext: https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp03907f
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Author Notes:Dana Bloß, Nikolai V. Kryzhevoi, Jonas Maurmann, Philipp Schmidt, André Knie, Johannes H. Viehmann, Catmarna Küstner-Wetekam, Sascha Deinert, Gregor Hartmann, Florian Trinter, Lorenz S. Cederbaum, Arno Ehresmann, Alexander I. Kuleff and Andreas Hans
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Summary:Soft X-ray irradiation of molecules causes electronic core-level vacancies through photoelectron emission. In light elements, such as C, N, or O, which are abundant in the biosphere, these vacancies predominantly decay by Auger emission, leading inevitably to dissociative multiply charged states. It was recently demonstrated that an environment can prevent fragmentation of core-level-ionised small organic molecules through immediate non-local decay of the core hole, dissipating charge and energy to the environment. Here, we present an extended photoelectron-photoion-photoion coincidence (PEPIPICO) study of the biorelevant pyrimidine molecule embedded in a water cluster. It is observed and supported by theoretical calculations that the supposed protective effect of the environment is partially reversed if the vacancy is originally located at a water molecule. In this scenario, intermolecular energy or charge transfer from the core-ionised water environment to the pyrimidine molecule leads to ionisation of the latter, however, presumably in non-dissociative cationic states. Our results contribute to a more comprehensive understanding of the complex interplay of protective and harmful effects of an environment in the photochemistry of microsolvated molecules exposed to X-rays.
Item Description:Gesehen am 29.07.2025
Physical Description:Online Resource
ISSN:1463-9084
DOI:10.1039/D4CP03907F

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