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


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.

SUBMITTER: Zhao C 

PROVIDER: S-EPMC7865007 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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

Zhao Chengxi C   Chen Linjiang L   Che Yu Y   Pang Zhongfu Z   Wu Xiaofeng X   Lu Yunxiang Y   Liu Honglai H   Day Graeme M GM   Cooper Andrew I AI  

Nature communications 20210205 1


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 resu  ...[more]

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