Oberhof Nils, Hillers-Bendtsen Andreas Erbs, Obel Oscar Berlin, Schjelde Karoline, Mikkelsen Kurt V, Dreuw Andreas
Interdisciplinary Center For Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, Heidelberg, Germany.
Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark.
Phys Chem Chem Phys. 2024 Dec 18;27(1):96-102. doi: 10.1039/d4cp04179h.
The efficient utilization of solar energy as renewable source is a central pillar of societal future energy production. So-called molecular solar thermal energy storage (MOST) systems have attracted considerable attention as storage solution and heat release on demand. Substituted norbornadiene/quadricyclane (NBD/QC) derivatives have been shown to be well suited for this task, in particular when substituted with electron donating and accepting functional groups. The introduction of a hetero-atom in the main structural framework, however, has not been investigated thoroughly, yet. In this study, a previously established high-throughput screening procedure is used to investigate carbon, nitrogen and oxygen-bridged norbornadiene derivatives for their potential as MOST system employing their theoretical solar power conversion efficiency as scoring metric. Therefore, we explore a large chemical space considering also plausible synthetic availability and propose a set of 5 molecules per bridge head as best candidates for further experimental evaluation.
将太阳能作为可再生能源进行高效利用是社会未来能源生产的核心支柱。所谓的分子太阳能热能存储（MOST）系统作为一种存储解决方案以及按需放热方式已引起了广泛关注。已证明，取代的降冰片二烯/四环烷（NBD/QC）衍生物非常适合这项任务，尤其是当被供电子和吸电子官能团取代时。然而，在主要结构框架中引入杂原子的情况尚未得到充分研究。在本研究中，采用先前建立的高通量筛选程序，以理论太阳能转换效率作为评分指标，研究碳、氮和氧桥连的降冰片二烯衍生物作为MOST系统的潜力。因此，我们在考虑合理合成可得性的同时探索了一个较大的化学空间，并针对每个桥头提出了一组5个分子作为进一步实验评估的最佳候选物。
