Ontology highlight
ABSTRACT:
SUBMITTER: Zhao C
PROVIDER: S-EPMC7865007 | biostudies-literature | 2021 Feb
REPOSITORIES: biostudies-literature
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]