Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications
Andreas Erbs Hillers‐Bendtsen, Phillip Gustav Iuel Lunøe Dünweber, Lars Henrik Olsen, Kurt V. Mikkelsen
Abstract
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.