Parsimonious Topology Based on Frank-Kasper Polyhedra in Metal–Organic Frameworks

• Published in: JACS Au Vol. 4; no. 7; pp. 2539 - 2546
• Main Authors: Lee, Soochan, Lee, Sungmin, Kwak, Yuna, Yousaf, Masood, Cho, Eunchan, Moon, Hoi Ri, Cho, Sung June, Park, Noejung, Choe, Wonyoung
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 22-07-2024
• Subjects: self-assembly; Frank–Kasper phases; polyhedra; metal−organic frameworks; topology
• ISSN: 2691-3704; 2691-3704
• DOI: 10.1021/jacsau.4c00285

A new topology previously unknown in metal–organic frameworks (MOFs) provides an important clue to uncovering a new series of polyhedral MOFs. We report a novel MOF crystallized in a parsimonious mep topology based on Frank–Kasper (FK) polyhedra. The distribution of angles in a tetrahedral arrangement (T-O-T) is crucial for the formation of FK polyhedra in mep topology. This finding led us to investigate the T-O-T angle distribution in related zeolites and zeolitic imidazolate frameworks (ZIFs). Unlike zeolites, it is extremely difficult to achieve high T-O-T angles in ZIFs, which prevents the formation of some FK topologies. Density functional theory (DFT) total energy calculations support a correlation between T-O-T angles and the feasibility of new tetrahedron-based FK frameworks. This result may lead to innovative ways of accessing new cellular topologies by simple chemical tweaking of T-O-T angles.