A class of organic cages featuring twin cavities

Zhenyu Yang, Chunyang Yu, Junjie Ding, Lihua Chen, Huiyu Liu, Yangzhi Ye, Pan Li, Jiaolong Chen, Kim Jiayi Wu, Qiang-Yu Zhu, Yu-Quan Zhao, Xiaoning Liu, Xiaodong Zhuang and Shaodong Zhang ()
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Zhenyu Yang: Shanghai Jiao Tong University
Chunyang Yu: Shanghai Jiao Tong University
Junjie Ding: Shanghai Jiao Tong University
Lihua Chen: Shanghai Jiao Tong University
Huiyu Liu: ShanghaiTech University
Yangzhi Ye: ShanghaiTech University
Pan Li: Shanghai Jiao Tong University
Jiaolong Chen: Shanghai Jiao Tong University
Kim Jiayi Wu: the University of Edinburgh
Qiang-Yu Zhu: Shanghai Jiao Tong University
Yu-Quan Zhao: Shanghai Jiao Tong University
Xiaoning Liu: Shanghai Jiao Tong University
Xiaodong Zhuang: Shanghai Jiao Tong University
Shaodong Zhang: Shanghai Jiao Tong University

Nature Communications, 2021, vol. 12, issue 1, 1-10

Abstract: Abstract A variety of organic cages with different geometries have been developed during the last decade, most of them exhibiting a single cavity. In contrast, the number of organic cages featuring a pair of cavities remains scarce. These structures may pave the way towards novel porous materials with emergent properties and functions.We herein report on rational design of a three-dimensional hexaformyl precursor 1, which exhibits two types of conformers, i.e. Conformer-1 and -2, with different cleft positions and sizes. Aided by molecular dynamics simulations, we select two triamino conformation capturers (denoted CC). Small-sized CC-1 selectively capture Conformer-1 by matching its cleft size, while the large-sized CC-2 is able to match and capture both conformers. This strategy allows the formation of three compounds with twin cavities, which we coin diphane. The self-assembly of diphane units results in superstructures with tunable proton conductivity, which reaches up to 1.37×10-5 S cm-1.

Date: 2021
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DOI: 10.1038/s41467-021-26397-3

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