Excited state relaxation mechanisms of paracetamol and acetanilide
© 2024 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 46(2025), 1 vom: 05. Jan., Seite e27521 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2025
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article XMS‐CASPT2 acetanilide excited state deactivation mechanisms paracetamol photo‐fries rearrangement |
| Zusammenfassung: | © 2024 Wiley Periodicals LLC. The photochemical pathways of acetanilide and paracetamol were investigated using the XMS-CASPT2 quantum chemical method and the cc-pVDZ (correlation consistent polarized valence double- ζ ) basis set. In both compounds, the bright state is the second excited state, designated as a 1 ( ππ * La) state. Through a detailed exploration of the potential energy profile and the conical intersection structure between the 1 ( ππ * La) and ground states, we gained a better understanding of how cleavage might occur in both molecules upon photoexcitation. Other potential relaxation mechanisms, including crossings with the dark 1 n π * and 1 ( ππ * La) states, are also discussed in detail |
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| Beschreibung: | Date Revised 31.12.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27521 |