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

Author:

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

Abstract

AbstractThe 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

Funder

Fundação para a Ciência e a Tecnologia

Agence Nationale de la Recherche

Région Hauts-de-France

Grand Équipement National De Calcul Intensif

HORIZON EUROPE Framework Programme

Ministerio de Ciencia e Innovación

European Cooperation in Science and Technology

European Association of National Metrology Institutes

Universidade Nova de Lisboa

Publisher

Springer Science and Business Media LLC

Subject

Atomic and Molecular Physics, and Optics

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