TY  - JOUR
AU  - Mayer, Dennis
AU  - Handrich, Max
AU  - Picconi, David
AU  - Lever, Fabiano
AU  - Murillo Sánchez, Marta
AU  - Titov, Evgenii
AU  - Mehner, Lisa
AU  - Walz, Constantin
AU  - Bozek, John
AU  - Saalfrank, Peter
AU  - Guehr, Markus
TI  - X-Ray Photoelectron and NEXAFS Spectroscopy of Thionated Uracils in the Gas Phase
JO  - The journal of chemical physics
VL  - 161
IS  - 13
SN  - 0021-9606
CY  - Melville, NY
PB  - American Institute of Physics
M1  - PUBDB-2024-04901
SP  - 134301
PY  - 2024
N1  - 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
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - pmid:39351936
UR  - <Go to ISI:>//WOS:001326693500001
DO  - DOI:10.1063/5.0226983
UR  - https://bib-pubdb1.desy.de/record/611415
ER  -