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Molecules 2018, 23(11), 2836; https://doi.org/10.3390/molecules23112836

Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil

1
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria
2
Department of Physics and Astronomy, University of Georgia, Athens, GA 30602, USA
*
Authors to whom correspondence should be addressed.
Received: 28 September 2018 / Revised: 25 October 2018 / Accepted: 26 October 2018 / Published: 1 November 2018
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Abstract

We report time-dependent photoelectron spectra recorded with a single-photon ionization setup and extensive simulations of the same spectra for the excited-state dynamics of 2-thiouracil (2TU) in the gas phase. We find that single-photon ionization produces very similar results as two-photon ionization, showing that the probe process does not have a strong influence on the measured dynamics. The good agreement between the single-photon ionization experiments and the simulations shows that the norms of Dyson orbitals allow for qualitatively describing the ionization probabilities of 2TU. This reasonable performance of Dyson norms is attributed to the particular electronic structure of 2TU, where all important neutral and ionic states involve similar orbital transitions and thus the shape of the Dyson orbitals do not strongly depend on the initial neutral and final ionic state. We argue that similar situations should also occur in other biologically relevant thio-nucleobases, and that the time-resolved photoelectron spectra of these bases could therefore be adequately modeled with the techniques employed here. View Full-Text
Keywords: DNA; photochemistry; excited states; time-resolved photoelectron spectroscopy; simulation DNA; photochemistry; excited states; time-resolved photoelectron spectroscopy; simulation
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Mai, S.; Mohamadzade, A.; Marquetand, P.; González, L.; Ullrich, S. Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil. Molecules 2018, 23, 2836.

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