Environmental effects on the norbornadiene-quadricyclane photoswitch for molecular solar thermal energy storage

Today’s need for renewable energy combined with modern societies' reliability on on-demandpower leads us to find solutions that can store excess or produce directly to storage for later use.A MOlecular Solar Thermal (MOST) based on norbornadiene/quadricyclane(NBD/QC) does thelatter with an isomeric photoswitching molecule pair. The theoretical studies of molecular solarthermals (MOST) provide a needed understanding of potential synthetic candidates. We haveinvestigated an array of more complex solvation models for the norbornadiene/quadricycle (NBD/QC) photoswitch and the impacts of the models on the first absorption energy. Our results havebeen obtained with various density functional theoretical methods and basis sets.