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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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Main Authors: Oberhof, Nils (Author) , Hillers-Bendtsen, Andreas Erbs (Author) , Obel, Oscar Berlin (Author) , Schjelde, Karoline (Author) , Mikkelsen, Kurt V. (Author) , Dreuw, Andreas (Author)
Format: Article (Journal)
Language:English
Published: 2025
In: Physical chemistry, chemical physics
Year: 2024, Volume: 27, Issue: 1, Pages: 96-102
ISSN:1463-9084
DOI:10.1039/D4CP04179H
Online Access: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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Author Notes:Nils Oberhof, Andreas Erbs Hillers-Bendtsen, Oscar Berlin Obel, Karoline Schjelde, Kurt V. Mikkelsen and Andreas Dreuw
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Summary: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.
Item Description:Zuerst veröffentlicht: 2. Dezember 2024
Gesehen am 13.03.2025
Physical Description:Online Resource
ISSN:1463-9084
DOI:10.1039/D4CP04179H

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