Zhao Chengxi, Chen Linjiang, Che Yu, Pang Zhongfu, Wu Xiaofeng, Lu Yunxiang, Liu Honglai, Day Graeme M, Cooper Andrew I
Key Laboratory for Advanced Materials and School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai, China.
Leverhulme Research Centre for Functional Materials Design, Materials Innovation Factory and Department of Chemistry, University of Liverpool, Liverpool, UK.
Nat Commun. 2021 Feb 5;12(1):817. doi: 10.1038/s41467-021-21091-w.
Energy-structure-function (ESF) maps can aid the targeted discovery of porous molecular crystals by predicting the stable crystalline arrangements along with their functions of interest. Here, we compute ESF maps for a series of rigid molecules that comprise either a triptycene or a spiro-biphenyl core, functionalized with six different hydrogen-bonding moieties. We show that the positioning of the hydrogen-bonding sites, as well as their number, has a profound influence on the shape of the resulting ESF maps, revealing promising structure-function spaces for future experiments. We also demonstrate a simple and general approach to representing and inspecting the high-dimensional data of an ESF map, enabling an efficient navigation of the ESF data to identify 'landmark' structures that are energetically favourable or functionally interesting. This is a step toward the automated analysis of ESF maps, an important goal for closed-loop, autonomous searches for molecular crystals with useful functions.
能量-结构-功能（ESF）图可通过预测稳定的晶体排列及其感兴趣的功能，辅助有针对性地发现多孔分子晶体。在此，我们计算了一系列刚性分子的ESF图，这些分子包含一个三蝶烯或螺二联苯核心，并被六种不同的氢键基团官能化。我们表明，氢键位点的位置及其数量对所得ESF图的形状有深远影响，揭示了未来实验中颇具前景的结构-功能空间。我们还展示了一种简单通用的方法来表示和检查ESF图的高维数据，从而能够高效地浏览ESF数据，以识别能量有利或功能有趣的“地标”结构。这是迈向ESF图自动分析的一步，是闭环自主搜索具有有用功能的分子晶体的一个重要目标。
