From Elementary to Advanced Design of Functional Metal–Organic Frameworks: A User Guide to Deciphering the Reticular Chemistry Toolbox

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Abstract
Here, the fundamental requirements are described for understanding and using topology tools in the design of porous materials, emphasizing the relationships between nets, metal–organic framework (MOF) structures, nodes, and building blocks. Common design approaches are discussed, highlighting prerequisites for the rational design of MOFs, such as those with simple pcu topology through the molecular building block approach, or axial‐to‐axial pillaring. The importance of highly connected nets and building units is emphasized for achieving structural predictability. The geometrical requirements are detailed for designing highly connected MOFs using more elaborate strategies: MOFs with rht topology through the supermolecular building block approach, tbo topology through the supermolecular building layer approach, and sph topology through a merged net approach The potential for innovation through deviations from default nets, such as introducing a geometry mismatch is addressed, which can lead to novel materials with unique zeolitic structures. Examples include MOFs with sodalite (sod) topology, developed through cantellation or mixed‐ligand approaches inspired by ancestral architectural methods, utilizing centring structure‐directing agents . Key insights for researchers are provided to facilitate the application and expansion of design strategies to new chemical systems. The only limit is imagination, along with some chemical, physical, and thermodynamical principles, of course.
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  • King Abdullah University of Science and Technology

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