The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations

Kumar, S.; Duflot, D.; Jones, N. C.; Hoffmann, S. V.; García, G.; Limão-Vieira, P.

http://hdl.handle.net/10362/162223

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The electronic state spectroscopy of 2(5H)-thiophenone, C4H4OS, has been investigated by high-resolution vacuum ultraviolet photoabsorption in the 3.76–10.69 eV energy range using synchrotron radiation, together with novel quantum chemical calculations performed at the equation of motion coupled cluster singles and doubles (EOM-CCSD) level of theory. The major electronic transitions have been assigned to valence and Rydberg character, with relevant C=O, C=C and C–C stretching vibrations across the entire absorption spectrum. Photolysis lifetimes in the Earth’s atmosphere (0–50 km altitude) have been estimated from the absolute photoabsorption cross-sections, indicating that solar photolysis can be expected to be a strong sink mechanism. Graphical abstract: [Figure not available: see fulltext.].

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This work was also supported by Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012); D.D. thanks the support from the CaPPA Project (Chemical and Physical Properties of the Atmosphere) funded by the French National Research Agency (ANR) through the PIA (Programme d’Investissement d’Avenir) under Contract No. ANR-10-LABX-005; the Région Hauts de France and the Ministère de l’Enseignement Supérieur et de la Recherche (CPER ECRIN) and the European Fund for Regional Economic Development for their financial support. This work was performed using HPC resources from GENCI-TGCC (Grant No. 2022-A0110801859) and the Centre de Ressources Informatiques (CRI) of the Université de Lille. The authors wish to acknowledge the beam time at the ISA synchrotron, Aarhus University, Denmark. GG acknowledges the Spanish Ministerio de Ciencia e Innovación (Project No. PID2019-104727RB-C21) and the EURAMET’s Project 21GRD02 BIOSPHERE. This contribution is also based upon work from the COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). Publisher Copyright: © 2023, The Author(s).