Construction of isostructural hydrogen-bonded organic frameworks: limitations and possibilities of pore expansion

The library of isostructural porous frameworks enables a systematic survey to optimize the structure and functionality of porous materials. In contrary to metal-organic frameworks (MOFs) and covalent organic frameworks (COFs), a handful of isostructural frameworks have been reported for hydrogen-bon...

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Bibliographic Details
Published in:Chemical science (Cambridge) 2021-07, Vol.12 (28), p.967-9618
Main Authors: Suzuki, Yuto, Gutiérrez, Mario, Tanaka, Senri, Gomez, Eduardo, Tohnai, Norimitsu, Yasuda, Nobuhiro, Matubayasi, Nobuyuki, Douhal, Abderrazzak, Hisaki, Ichiro
Format: Article
Language:English
Subjects:
Bonding strength
Chemistry
Crystallography
Dynamic structural analysis
Hydrogen bonding
Metal-organic frameworks
Molecular dynamics
Physical properties
Porous materials
Stability analysis
Thermal analysis
Thermodynamic properties
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Summary:The library of isostructural porous frameworks enables a systematic survey to optimize the structure and functionality of porous materials. In contrary to metal-organic frameworks (MOFs) and covalent organic frameworks (COFs), a handful of isostructural frameworks have been reported for hydrogen-bonded organic frameworks (HOFs) due to the weakness of the bonds. Herein, we provide a rule-of-thumb to develop isostructural HOFs, where we demonstrate the construction of the third and fourth generation of isostructural HAT-based HOFs ( TolHAT-1 and ThiaHAT-1 ) by considering three important structural factors, that are (1) directional H-bonding, (2) shape-fitted docking of the HAT core, and (3) modulation of peripheral moieties. Their structural and photo-physical properties including HCl vapor detection are presented. Moreover, TolHAT-1 , ThiaHAT-1 , and other isostructural HOFs ( CPHAT-1 and CBPHAT-1 ) were thoroughly compared from the viewpoints of structures and properties. Importantly, molecular dynamics (MD) simulation proves to be rationally capable of evaluating the stability of isostructural HOFs. These results can accelerate the development of various isostructural molecular porous materials. The library of isostructural porous frameworks enables a systematic survey to optimize the structure and functionality of porous materials.
ISSN:2041-6520
2041-6539
DOI:10.1039/d1sc02690a