Observation of Interpenetrated Topology Isomerism for Covalent Organic Frameworks with Atom-Resolution Single Crystal Structures

Published

November 9, 2023

Author(s)

Baoqiu Yu, Wenliang Li, Xiao Wang, Jing-Hong Li, Rui-Biao Lin, Hailong Wang, Xu Ding, Yucheng Jin, Xiya Yang, Hui Wu, Wei Zhou, Jingping Zhang, Jianzhuang Jiang

Abstract

Rational control and understanding of isomerism are of significance but still remain a great challenge in reticular frameworks, in particular, for covalent organic frameworks (COFs) due to the complicated synthesis and energy factors. Herein, reaction of 3,3′,5,5′-tetra(4-formylphenyl)-2,2′,6,6′-tetramethoxy-1,1′-biphenyl (TFTB) with 3,3′,5,5′-tetrakis(4-aminophenyl)-bimesityl (TAPB) under different reaction conditions affords single crystals of two 3D COF isomers, namely, USTB-20-dia and USTB-20-qtz. Their structures with resolutions up to 0.9−1.1 Å have been directly solved by three-dimensional electron diffraction (3D ED) and synchrotron single crystal X-ray diffraction, respectively. USTB-20-dia and USTB-20-qtz show rare 2 × 2-fold interpenetrated dia-b nets and 3-fold interpenetrated qtz-b frameworks. Comparative studies of the crystal structures of these COFs and theoretical simulation results indicate the crucial role of the flexible molecular configurations of building blocks in the present interpenetrated topology isomerism. This work not only presents the rare COF isomers but also gains an understanding of the formation of framework isomerism from both single crystal structures and theoretical simulation perspectives.

Citation

Journal of the American Chemical Society

Volume

145

Issue

46

Pub Type

Journals

Download Paper

https://doi.org/10.1021/jacs.3c09001

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Keywords

Porous Material, X-ray Diffraction, Electron Diffraction

Citation

Yu, B. , Li, W. , Wang, X. , Li, J. , Lin, R. , Wang, H. , Ding, X. , Jin, Y. , Yang, X. , Wu, H. , Zhou, W. , Zhang, J. and Jiang, J. (2023), Observation of Interpenetrated Topology Isomerism for Covalent Organic Frameworks with Atom-Resolution Single Crystal Structures, Journal of the American Chemical Society, [online], https://doi.org/10.1021/jacs.3c09001, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=956890 (Accessed October 13, 2025)