ArticleMolecules (Basel, Switzerland)2018
Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil.
Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Direct Observation of theThe journal of physical chemistry letters · 2025Article
- Deciphering Methylation Effects on SThe journal of physical chemistry. A · 2023Article
- Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties.Journal of the American Chemical Society · 2023Article
- Ultrafast Photo-Ion Probing of the Relaxation Dynamics in 2-Thiouracil.Molecules (Basel, Switzerland) · 2023Article
- Core-Level Spectroscopy of 2-Thiouracil at the Sulfur LMolecules (Basel, Switzerland) · 2021Article
- Machine Learning for Electronically Excited States of Molecules.Chemical reviews · 2021Article
- Review
- Molecular Photochemistry: Recent Developments in Theory.Angewandte Chemie (International ed. in English) · 2020Review
- Observation of Enhanced Dissociative Photochemistry in the Non-Native Nucleobase 2-Thiouracil.Molecules (Basel, Switzerland) · 2020Article
- Simulation of time-resolved x-ray absorption spectroscopy of ultrafast dynamics in particle-hole-excited 4-(2-thienyl)-2,1,3-benzothiadiazole.Structural dynamics (Melville, N.Y.) · 2020Article
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5 authors.
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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.
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