Quant Maria, Lennartson Anders, Dreos Ambra, Kuisma Mikael, Erhart Paul, Börjesson Karl, Moth-Poulsen Kasper
Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemigården 4, 412 96, Gothenburg, Sweden.
Department of Physics, Chalmers University of Technology, Sweden.
Chemistry. 2016 Sep 5;22(37):13265-74. doi: 10.1002/chem.201602530. Epub 2016 Aug 5.
Molecular solar-thermal energy storage systems are based on molecular switches that reversibly convert solar energy into chemical energy. Herein, we report the synthesis, characterization, and computational evaluation of a series of low molecular weight (193-260 g mol(-1) ) norbornadiene-quadricyclane systems. The molecules feature cyano acceptor and ethynyl-substituted aromatic donor groups, leading to a good match with solar irradiation, quantitative photo-thermal conversion between the norbornadiene and quadricyclane, as well as high energy storage densities (396-629 kJ kg(-1) ). The spectroscopic properties and energy storage capability have been further evaluated through density functional theory calculations, which indicate that the ethynyl moiety plays a critical role in obtaining the high oscillator strengths seen for these molecules.
分子太阳能-热能存储系统基于可逆地将太阳能转化为化学能的分子开关。在此，我们报告了一系列低分子量（193 - 260 g·mol⁻¹）的降冰片二烯-四环烷体系的合成、表征及计算评估。这些分子具有氰基受体和乙炔基取代的芳基供体基团，与太阳辐射良好匹配，降冰片二烯和四环烷之间实现定量光热转换，以及具有高储能密度（396 - 629 kJ·kg⁻¹）。通过密度泛函理论计算进一步评估了光谱性质和储能能力，结果表明乙炔基部分在获得这些分子所具有的高振子强度方面起着关键作用。
