Dicarbonyl anthracenes and phenanthrenes as singlet fission chromophores
| العنوان: | Dicarbonyl anthracenes and phenanthrenes as singlet fission chromophores |
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| المؤلفون: | Dylan James, Ekadashi Pradhan, Seunghoon Lee, Cheol Ho Choi, Tao Zeng |
| المصدر: | Canadian Journal of Chemistry. 100:520-529 |
| بيانات النشر: | Canadian Science Publishing, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | Organic Chemistry, General Chemistry, Catalysis |
| الوصف: | Singlet fission is a highly desired process in photovoltaic devices as it can significantly enhance photoelectric conversion efficiency. Exploitation of this process in photovoltaics is hindered by the lack of appropriate chromophores. We used mixed-reference spin-flip time-dependent density functional theory (TDDFT) to investigate five dicarbonyl anthracenes and phenanthrenes, with the purpose to design singlet fission chromophores. Two molecules were found to be promising candidates. For all the dicarbonyl molecules, the oxygen lone pair orbitals were found to be involved in the excited states that are relevant to singlet fission. |
| تدمد: | 1480-3291 0008-4042 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::aa5ddbb7b00dacd5c3fb7db331367952 https://doi.org/10.1139/cjc-2021-0241 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........aa5ddbb7b00dacd5c3fb7db331367952 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14803291 00084042 |
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