Journal Article

PUBDB-2024-04901

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png X-Ray Photoelectron and NEXAFS Spectroscopy of Thionated Uracils in the Gas Phase

Mayer, D. (Corresponding author)Extern*DESY* ; Handrich, M. ; Picconi, D. ; Lever, F.DESY* ; Murillo Sánchez, M.Extern*XFEL.EU* ; Titov, E. ; Mehner, L. ; Walz, C. ; Bozek, J.Extern* ; Saalfrank, P. ; Guehr, M.XFEL.EU*DESY*

2024
American Institute of Physics Melville, NY

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Please use a persistent id in citations: doi:10.1063/5.0226983  doi:10.3204/PUBDB-2024-04901

Abstract: We present a comprehensive, combined experimental and theoretical study of the core-level photoelectron and near-edge x-ray absorption fine structure (NEXAFS) spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil at the oxygen 1s, nitrogen 1s, carbon 1s, and the sulfur 2s and 2p edges. X-ray photoelectron spectra were calculated using equation-of-motion coupled-cluster theory (EOM-CCSD), and NEXAFS spectra were calculated using algebraic diagrammatic construction and EOM-CCSD. For the main peaks at O and N 1s as well as the S 2s edge, we find a single photoline. The S 2p spectra show a spin–orbit splitting of 1.2 eV with an asymmetric vibrational line shape. We also resolve the correlation satellites of these photolines. For the carbon 1s photoelectrons, we observe a splitting on the eV scale, which we can unanimously attribute to specific sites. In the NEXAFS spectra, we see very isolated pre-edge features at the oxygen 1s edge; the nitrogen edge, however, is very complex, in contrast to the XPS findings. The C 1s edge NEXAFS spectrum shows site-specific splitting. The sulfur 2s and 2p spectra are dominated by two strong pre-edge transitions. The S 2p spectra show again the spin–orbit splitting of 1.2 eV.

Note: Grants that were put in the acknowledgements of the paper but not found in the mask (in case these need to be included here):- Lichtenbergprofessur- BMBF Verbundforschungsprojekt 05K19IP1- DFG grants GU 1478/1-1 and SA 547/17-1- experiment proposals 20200549 and 20211636 for the experiments done at the synchrotron SOLEIL

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Contributing Institute(s):

1. FS-FLASH (FS-FLASH)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. FS-Proposal: I-20200549 (I-20200549) (I-20200549)
3. FS-Proposal: I-20211636 EC (I-20211636-EC) (I-20211636-EC)
4. DFG project 445713302 - Untersuchung der Dynamik von Thionukleobasen mittels Abfrage an der Schwefel L-Kante (445713302) (445713302)

Experiment(s):

1. Measurement at external facility

Appears in the scientific report 2024

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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