文献类型：期刊文献

英文题名：Digital navigation of energy-structure-function maps for hydrogen-bonded porous molecular crystals

作者：Zhao, Chengxi[1,2,3,4];Chen, Linjiang[3,4,5,6];Che, Yu[3,4];Pang, Zhongfu[3,4];Wu, Xiaofeng[3,4,5,6];Lu, Yunxiang[1,2];Liu, Honglai[1,2];Day, Graeme M.[7];Cooper, Andrew, I[3,4,5,6]

机构：[1]East China Univ Sci & Technol, Key Lab Adv Mat, Shanghai, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai, Peoples R China;[3]Univ Liverpool, Leverhulme Res Ctr Funct Mat Design, Mat Innovat Factory, Liverpool, Merseyside, England;[4]Univ Liverpool, Dept Chem, Liverpool, Merseyside, England;[5]East China Univ Sci & Technol, Sch Chem & Mol Engn, Feringa Nobel Prize Scientist Joint Res Ctr, Key Lab Adv Mat, Shanghai, Peoples R China;[6]East China Univ Sci & Technol, Sch Chem & Mol Engn, Feringa Nobel Prize Scientist Joint Res Ctr, Joint Int Res Lab Precis Chem & Mol Engn, Shanghai, Peoples R China;[7]Univ Southampton, Sch Chem, Computat Syst Chem, Southampton, Hants, England

年份：2021

卷号：12

期号：1

外文期刊名：NATURE COMMUNICATIONS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000617499600019)】；

基金：We acknowledge the Leverhulme Trust via the Leverhulme Research Centre for Functional Materials Design for funding. C.Z. acknowledges the financial support from the China Scholarship Council (No. 201806740038). Y.L. and H.L. acknowledge the financial support from the National Natural Science Foundation of China (Nos. 91834301, 51621002). We thank Dr. Peter R Spackman and Dr. Marc A. Little for useful discussions.

语种：英文

摘要：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. Energy-structure-function (ESF) maps can facilitate functional materials discovery. Here the authors provide a protocol for the digital navigation of ESF maps, as demonstrated for hydrogen-bonded organic frameworks constructed from triptycene- and spiro-biphenyl-based molecular building block.