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

• Published in: Chemical science (Cambridge) Vol. 12; no. 28; pp. 967 - 9618
• Main Authors: Suzuki, Yuto, Gutiérrez, Mario, Tanaka, Senri, Gomez, Eduardo, Tohnai, Norimitsu, Yasuda, Nobuhiro, Matubayasi, Nobuyuki, Douhal, Abderrazzak, Hisaki, Ichiro
• Format: Journal Article
• Language: English
• Published: CAMBRIDGE Royal Soc Chemistry 21.07.2021; Royal Society of Chemistry; The Royal Society of Chemistry
• Subjects: Bonding strength; Chemistry; Chemistry, Multidisciplinary; Crystallography; Dynamic structural analysis; Hydrogen bonding; Metal-organic frameworks; Molecular dynamics; Physical properties; Physical Sciences; Porous materials; Science & Technology; Stability analysis; Thermal analysis; Thermodynamic properties; DESIGN; SERIES; SEPARATION; SELECTIVITY
• ISSN: 2041-6520; 2041-6539
• DOI: 10.1039/d1sc02690a

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.