Next Article in Journal
Effects of Osthol Isolated from Cnidium monnieri Fruit on Urate Transporter 1
Previous Article in Journal
Electrocatalytic CO2 Reduction: From Homogeneous Catalysts to Heterogeneous-Based Reticular Chemistry
Previous Article in Special Issue
Density Functional Theory Applied to Excited State Intramolecular Proton Transfer in Imidazole-, Oxazole-, and Thiazole-Based Systems
Open AccessFeature PaperArticle

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.
Molecules 2018, 23(11), 2836; https://doi.org/10.3390/molecules23112836
Received: 28 September 2018 / Revised: 25 October 2018 / Accepted: 26 October 2018 / Published: 1 November 2018
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
Show Figures

Graphical abstract

MDPI and ACS Style

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop