Direct observation of ultrafast symmetry reduction during internal conversion of 2-thiouracil using Coulomb explosion imaging

Till Jahnke (), Sebastian Mai, Surjendu Bhattacharyya, Keyu Chen, Rebecca Boll, Maria Elena Castellani, Simon Dold, Ulrike Frühling, Alice E. Green, Markus Ilchen, Rebecca Ingle, Gregor Kastirke, Huynh Van Sa Lam, Fabiano Lever, Dennis Mayer, Tommaso Mazza, Terence Mullins, Yevheniy Ovcharenko, Björn Senfftleben, Florian Trinter, Atia-Tul-Noor, Sergey Usenko, Anbu Selvam Venkatachalam, Artem Rudenko, Daniel Rolles, Michael Meyer, Heide Ibrahim and Markus Gühr ()
Additional contact information
Till Jahnke: Max-Planck-Institut für Kernphysik
Sebastian Mai: University of Vienna
Surjendu Bhattacharyya: Kansas State University
Keyu Chen: Kansas State University
Rebecca Boll: European XFEL
Maria Elena Castellani: IRCCS Azienda Ospedaliero-Universitaria di Bologna
Simon Dold: European XFEL
Ulrike Frühling: Deutsches Elektronen-Synchrotron DESY
Alice E. Green: European XFEL
Markus Ilchen: European XFEL
Rebecca Ingle: University College London
Gregor Kastirke: Goethe-Universität Frankfurt
Huynh Van Sa Lam: Kansas State University
Fabiano Lever: Deutsches Elektronen-Synchrotron DESY
Dennis Mayer: Deutsches Elektronen-Synchrotron DESY
Tommaso Mazza: European XFEL
Terence Mullins: European XFEL
Yevheniy Ovcharenko: European XFEL
Björn Senfftleben: European XFEL
Florian Trinter: Fritz-Haber-Institut der Max-Planck-Gesellschaft
Atia-Tul-Noor: Deutsches Elektronen-Synchrotron DESY
Sergey Usenko: European XFEL
Anbu Selvam Venkatachalam: Kansas State University
Artem Rudenko: Kansas State University
Daniel Rolles: Kansas State University
Michael Meyer: European XFEL
Heide Ibrahim: Matériaux et Télécommunications
Markus Gühr: Deutsches Elektronen-Synchrotron DESY

Nature Communications, 2025, vol. 16, issue 1, 1-12

Abstract: Abstract The photochemistry of heterocyclic molecules plays a decisive role for processes and applications like DNA photo-protection from UV damage and organic photocatalysis. The photochemical reactivity of heterocycles is determined by the redistribution of photoenergy into electronic and nuclear degrees of freedom, initially involving ultrafast internal conversion. Most heterocycles are planar in their ground state and internal conversion requires symmetry breaking. To lower the symmetry, the molecule must undergo an out-of-plane motion, which has not yet been observed directly. Here we show using the example of 2-thiouracil, how Coulomb explosion imaging can be utilized to extract comprehensive information on this molecular deformation, linking the extracted deplanarization of the molecular geometry to the previously studied temporal evolution of its electronic properties. Particularly, the protons of the exploded molecule are well-suited messengers carrying rich information on its geometry at distinct times after electronic excitation. We expect that our new analysis approach centered on these peripheral protons can be adapted as a general concept for future time-resolved studies of complex molecules in the gas phase.

Date: 2025
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DOI: 10.1038/s41467-025-57083-3

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