Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications.
J Phys Chem A
; 126(17): 2670-2676, 2022 May 05.
Article
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| MEDLINE
| ID: mdl-35467862
We have investigated novel bicyclic diene molecular solar thermal energy storage systems that presently are the ones with the highest predicted energy density. Using a variety of different ab initio quantum chemical methods, we report storage energies, absorption spectra, and reaction barriers for the release of stored energy for a series of bicyclic dienes. The bicyclic dienes are all constructed by modifying the bridgehead of the well-known norbornadiene/quadricyclane (NBD/QC) system. In conclusion, we find it promising that it is possible to significantly amplify the storage energy of the NBD/QC system without seriously compromising other crucial properties by introducing simple modifications to the bridgehead.
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Bases de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2022
Tipo del documento:
Article
País de afiliación:
Dinamarca