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

Chengxi Zhao, Linjiang Chen (), Yu Che, Zhongfu Pang, Xiaofeng Wu, Yunxiang Lu, Honglai Liu, Graeme M. Day () and Andrew I. Cooper ()
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Chengxi Zhao: East China University of Science and Technology
Linjiang Chen: University of Liverpool
Yu Che: University of Liverpool
Zhongfu Pang: University of Liverpool
Xiaofeng Wu: University of Liverpool
Yunxiang Lu: East China University of Science and Technology
Honglai Liu: East China University of Science and Technology
Graeme M. Day: University of Southampton
Andrew I. Cooper: University of Liverpool

Nature Communications, 2021, vol. 12, issue 1, 1-11

Abstract: Abstract 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.

Date: 2021
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DOI: 10.1038/s41467-021-21091-w

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