Fig. 2: Rational design of MOFs. | npj Clean Water

Fig. 2: Rational design of MOFs.

From: Advancing wastewater treatment with green and scalable metal–organic frameworks: from synthetic strategies to real-world deployment

Fig. 2

a Series of MOFs derived from the dicopper paddle-wheel secondary building unit (SBU), Cu2(COO)4, demonstrating systematic pore size modulation achieved by varying the length and topicity of m-benzenedicarboxylate-based organic linkers. The structure labelled HKUST-1 (also known as Cu–BTC or MOF-199) is included as a reference. Atom colour scheme: Cu (blue), O (red), C (grey), H atoms are omitted for clarity. Pore spaces are visualized using semi-transparent green, blue, and pink spheres. Reused with permission from ref. 55. Copyright 2014, Royal Society of Chemistry. b Structural representation of the mmen–Mg2(dobpdc) MOF system: (I) Fundamental building blocks comprising (Ia) Mg2+ metal centres (green), (Ib) dobpdc linker molecules (grey/red), and (Ic) appended mmen ligands (blue/white); (II) Periodic minimum-energy configuration from DFT simulations viewed along the ab-plane; (IIIa,b) Molecular fragments used for cluster model calculations, cut either along the c-axis (IIIa) or across the ab-plane (IIIb). The organic linker dobpdc is 4,4′-dioxidobiphenyl-3,3′-dicarboxylate, and mmen refers to N,N′-dimethylethylenediamine (CH3NHCH2CH2NHCH3). Reproduced from ref. 54. Copyright 2013, American Chemical Society.

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