Digital navigation of energy-structure-function maps for hydrogen-bonded porous molecular crystals

Zhao, Chengxi, Chen, Linjiang, Che, Yu ORCID: 0000-0002-8589-6795, Pang, Zhongfu, Wu, Xiaofeng ORCID: 0000-0001-5549-8836, Lu, Yunxiang, Liu, Honglai, Day, Graeme M and Cooper, Andrew I ORCID: 0000-0003-0201-1021
(2021) Digital navigation of energy-structure-function maps for hydrogen-bonded porous molecular crystals. NATURE COMMUNICATIONS, 12 (1). 817-.

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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.

Item Type: Article
Uncontrolled Keywords: 7 Affordable and Clean Energy
Depositing User: Symplectic Admin
Date Deposited: 09 Feb 2021 16:48
Last Modified: 15 Mar 2024 10:07
DOI: 10.1038/s41467-021-21091-w
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