Dokument: Excited state dipole moments of two dicyanobenzene isomers from thermochromic shifts and ab initio calculations
| Titel: | Excited state dipole moments of two dicyanobenzene isomers from thermochromic shifts and ab initio calculations | |||||||
| URL für Lesezeichen: | https://docserv.uni-duesseldorf.de/servlets/DocumentServlet?id=68038 | |||||||
| URN (NBN): | urn:nbn:de:hbz:061-20250106-115538-3 | |||||||
| Kollektion: | Publikationen | |||||||
| Sprache: | Englisch | |||||||
| Dokumententyp: | Wissenschaftliche Texte | |||||||
| Medientyp: | Text | |||||||
| Autoren: | Zajonc, Matthias [Autor] Oberkirch, Tim [Autor] Hebestreit, Marie-Luise [Autor] Lindic, Mirko Matthias [Autor] Hättig, Christof [Autor] Schmitt, Michael [Autor] | |||||||
| Dateien: |
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| Stichwörter: | 1,3-Dicyanobenzene, 1,2-Dicyanobenzene, Dipole moment, Excited state, ab initio, COSMO, Thermochromic shift | |||||||
| Beschreibung: | The excited state dipole moments of two positional isomers of dicyanobenzene have been determined from thermochromic shifts of the absorption and fluorescence emission spectra in ethyl acetate solution and compared to the results of ab initio calculations. We found that the dipole moments of excited states from thermochromic shifts closely resemble the ab initio values of the isolated molecule, while the results of conductor-like screening model (COSMO) using the same wave function model as for the isolated molecule, shows considerable deviations from the experimental values. It is shown that the dipole moments of the two cyano groups add up vectorially for both the ground and excited states. | |||||||
| Rechtliche Vermerke: | Originalveröffentlichung:
Zajonz, M., Oberkirch, T., Hebestreit, M.-L., Lindic, M., Hättig, C., & Schmitt, M. (2024). Excited state dipole moments of two dicyanobenzene isomers from thermochromic shifts and ab initio calculations. Journal of Photochemistry and Photobiology. A, Chemistry, 452, Article 115589. https://doi.org/10.1016/j.jphotochem.2024.115589 | |||||||
| Lizenz: |  Dieses Werk ist lizenziert unter einer Creative Commons Namensnennung 4.0 International Lizenz | |||||||
| Fachbereich / Einrichtung: | Mathematisch- Naturwissenschaftliche Fakultät | |||||||
| Dokument erstellt am: | 06.01.2025 | |||||||
| Dateien geändert am: | 06.01.2025 |
