Summary
Polycyclic aromatic hydrocarbons (PAHs) with stable open-shell ground-states are needed for state-of-the-art applications, e.g., organic spintronics, electronics, energy storage etc. Herein, we propose rylenediimides (naphthalenediimide; NDI / perylenediimide; PDI) as promising PAH scaffolds for building multifaceted Blatter-type (di)radical conjugates that are typically inherently stable but also readily prepared. The introduction of [e]-ring fusion of the triazinyl moiety (Blatter-type) promotes planarization and rigidity of the rylenediimide core to allow spin delocalization, which electronically stabilizes the rylenediimides-(bis)triazinyl conjugates: DFT calculations support the high spin delocalization across the N−C−N−N tetrad (triazinyl) unit and the π backbone (NDI/PDIs). Three rylenediimide-mono(triazinyl) and two rylenediimide-bis(triazinyl) conjugates will be prepared and studied. The latter were selected from DFT computational studies of eleven possible NDI/PDI-bistriazinyl conjugates owing to low singlet-triplet energy gaps (< –1 kcal/mol) that indicate potential singlet biradical behavior. The triplet states of these conjugates could be accessible by heat or light which will open up the opportunity of having desirable switchable materials. The selected five rylenediimide-(bis)triazinyl conjugates will be synthesized via our previously optimized straightforward synthetic protocols. After standard characterization, magnetic and spintronic properties (conductivity and film forming properties) will be investigated. Single crystal X-ray crystallography, EPR and SQUID studies will validate spin states, singlet-triplet energy gaps, and solid-state magnetic properties. The project will advance the field of organic electronics.
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| Web resources: | https://cordis.europa.eu/project/id/101130825 |
| Start date: | 01-09-2024 |
| End date: | 31-08-2026 |
| Total budget - Public funding: | - 164 328,00 Euro |
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Original description
Polycyclic aromatic hydrocarbons (PAHs) with stable open-shell ground-states are needed for state-of-the-art applications, e.g., organic spintronics, electronics, energy storage etc. Herein, we propose rylenediimides (naphthalenediimide; NDI / perylenediimide; PDI) as promising PAH scaffolds for building multifaceted Blatter-type (di)radical conjugates that are typically inherently stable but also readily prepared. The introduction of [e]-ring fusion of the triazinyl moiety (Blatter-type) promotes planarization and rigidity of the rylenediimide core to allow spin delocalization, which electronically stabilizes the rylenediimides-(bis)triazinyl conjugates: DFT calculations support the high spin delocalization across the N−C−N−N tetrad (triazinyl) unit and the π backbone (NDI/PDIs). Three rylenediimide-mono(triazinyl) and two rylenediimide-bis(triazinyl) conjugates will be prepared and studied. The latter were selected from DFT computational studies of eleven possible NDI/PDI-bistriazinyl conjugates owing to low singlet-triplet energy gaps (< –1 kcal/mol) that indicate potential singlet biradical behavior. The triplet states of these conjugates could be accessible by heat or light which will open up the opportunity of having desirable switchable materials. The selected five rylenediimide-(bis)triazinyl conjugates will be synthesized via our previously optimized straightforward synthetic protocols. After standard characterization, magnetic and spintronic properties (conductivity and film forming properties) will be investigated. Single crystal X-ray crystallography, EPR and SQUID studies will validate spin states, singlet-triplet energy gaps, and solid-state magnetic properties. The project will advance the field of organic electronics.Status
SIGNEDCall topic
HORIZON-WIDERA-2022-TALENTS-04-01Update Date
12-03-2024
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