Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications
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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.
Original language | English |
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Journal | Journal of Physical Chemistry A |
Volume | 126 |
Issue number | 17 |
Pages (from-to) | 2670-2676 |
Number of pages | 7 |
ISSN | 1089-5639 |
DOIs | |
Publication status | Published - 5 May 2022 |
Bibliographical note
Funding Information:
The authors thank the European Union’s Horizon 2020 Framework Programme under grant agreement number 951801 for financial support.
Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.
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