Elholm Jacob Lynge, Liasi Zacharias, Mikkelsen Marie Kathrine, Hillers-Bendtsen Andreas Erbs, Mikkelsen Kurt V
The Institute of Materials Science of Barcelona, ICMAB-CSIC, Bellaterra, 08193 Barcelona, Spain.
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.
Phys Chem Chem Phys. 2023 Aug 23;25(33):21964-21969. doi: 10.1039/d3cp02555a.
Solar energy conversion and storage are vital for combating climate change. Molecular solar thermal systems offer a promising solution, where energy is stored in molecular compounds. This study investigates dyad molecular photoswitches by combining bicyclooctadiene/tetracyclooctane and dihydroazulene/vinylheptafulvene systems with phenyl and cyano groups. Density functional theory calculations were employed to determine molecular properties and consider solvation effects in toluene and dichloromethane. The results show that the combined systems have a predicted storage energy of up to 206.14 kJ mol and an absorption peak at 390.26 nm with appreciable intensity. These dyad photoswitches exhibit favorable properties for molecular solar thermal storage and other applications. A comparison with individual photoswitches reveals advantages and disadvantages. The most effective conjugate has a slightly lower storage density than an equal mixture of individual systems, but it demonstrates better absorption characteristics, with improved overlap with the solar spectrum and higher absorption intensity. These findings contribute to the understanding of dyad molecular photoswitches, showcasing their potential for advanced energy storage and conversion technologies.
太阳能转换与存储对于应对气候变化至关重要。分子太阳能热系统提供了一个有前景的解决方案，其中能量存储在分子化合物中。本研究通过将双环辛二烯/四环辛烷和二氢薁/乙烯基七富烯体系与苯基和氰基相结合来研究二元分子光开关。采用密度泛函理论计算来确定分子性质，并考虑甲苯和二氯甲烷中的溶剂化效应。结果表明，组合体系的预测储能高达206.14 kJ/mol，在390.26 nm处有一个强度可观的吸收峰。这些二元光开关在分子太阳能热存储和其他应用方面表现出良好的性能。与单个光开关的比较揭示了其优缺点。最有效的共轭物的存储密度略低于单个体系的等量混合物，但它表现出更好的吸收特性，与太阳光谱的重叠改善，吸收强度更高。这些发现有助于理解二元分子光开关，展示了它们在先进能量存储和转换技术中的潜力。
