Searching the chemical space of hetero-atom bridged norbornadienes
The efficient utilization of solar energy as renewable source is a central pillar of societal future energy production. So-called molecular solar thermal energy storage (MOST) systems have attracted considerable attention as storage solution and heat release on demand. Substituted norbornadiene/quad...
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| Hauptverfasser: | , , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
2025
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| In: |
Physical chemistry, chemical physics
Year: 2024, Jahrgang: 27, Heft: 1, Pages: 96-102 |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/D4CP04179H |
| Online-Zugang: | Verlag, kostenfrei, Volltext: https://doi.org/10.1039/D4CP04179H Verlag, kostenfrei, Volltext: https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp04179h 
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| Verfasserangaben: | Nils Oberhof, Andreas Erbs Hillers-Bendtsen, Oscar Berlin Obel, Karoline Schjelde, Kurt V. Mikkelsen and Andreas Dreuw |
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| 520 | |a The efficient utilization of solar energy as renewable source is a central pillar of societal future energy production. So-called molecular solar thermal energy storage (MOST) systems have attracted considerable attention as storage solution and heat release on demand. Substituted norbornadiene/quadricyclane (NBD/QC) derivatives have been shown to be well suited for this task, in particular when substituted with electron donating and accepting functional groups. The introduction of a hetero-atom in the main structural framework, however, has not been investigated thoroughly, yet. In this study, a previously established high-throughput screening procedure is used to investigate carbon, nitrogen and oxygen-bridged norbornadiene derivatives for their potential as MOST system employing their theoretical solar power conversion efficiency as scoring metric. Therefore, we explore a large chemical space considering also plausible synthetic availability and propose a set of 5 molecules per bridge head as best candidates for further experimental evaluation. | ||
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