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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2022

Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy

Carlos de Moura
Denis Céolin
Ralph Püttner

Résumé

We propose a novel approach for an indirect probing of conjugation and hyperconjugation in coreexcited molecules using resonant Auger spectroscopy. Our work demonstrates that the changes in the electronic structure of thiophene (C 4 H 4 S) and thiazole (C 3 H 3 NS), occurring in the process of resonant sulfur K-shell excitation and Auger decay, affect the stabilisation energy resulting from π−conjugation and hyperconjugation. The variations in the stabilisation energy manifest themselves in the resonant S KL 2,3 L 2,3 Auger spectra of thiophene and thiazole. The comparison of the results obtained for the conjugated molecules and for thiolane (C 4 H 8 S), the saturated analogue of thiophene, has been performed. The experimental observations are interpreted using high-level quantum-mechanical calculations and the natural bond orbital analysis.
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Dates et versions

hal-03625285 , version 1 (30-03-2022)

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Jessica Martins, Carlos de Moura, Gildas Goldsztejn, Oksana Travnikova, Renaud Guillemin, et al.. Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy. Physical Chemistry Chemical Physics, 2022, 24, pp.8477-8487. ⟨10.1039/D1CP05910F⟩. ⟨hal-03625285⟩
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