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

SUBMITTER: Zhao C 

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

REPOSITORIES: biostudies-literature