Docking in Metal-Organic Frameworks

The use of metal-organic frameworks (MOFs) so far has largely relied on nonspecific binding interactions to host small molecular guests. We used long organic struts (approximately 2 nanometers) incorporating 34- and 36-membered macrocyclic polyethers as recognition modules in the construction of sev...

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Bibliographic Details
Published in:Science (American Association for the Advancement of Science) 2009-08, Vol.325 (5942), p.855-859
Main Authors: Li, Qiaowei, Zhang, Wenyu, Miljanić, Ognjen Š, Sue, Chi-Hau, Zhao, Yan-Li, Liu, Lihua, Knobler, Carolyn B, Stoddart, J. Fraser, Yaghi, Omar M
Format: Article
Language:English
Subjects:
Applied sciences
Atoms
Chemical bonds
Chemical compounds
Crown ethers
Crystal structure
Crystallography
Crystals
Cubic crystals
Exact sciences and technology
Molecules
Nuclear magnetic resonance
Organic polymers
Physicochemistry of polymers
Properties and characterization
Rotaxanes
Structure, morphology and analysis
Topology
X ray diffraction
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Summary:The use of metal-organic frameworks (MOFs) so far has largely relied on nonspecific binding interactions to host small molecular guests. We used long organic struts (approximately 2 nanometers) incorporating 34- and 36-membered macrocyclic polyethers as recognition modules in the construction of several crystalline primitive cubic frameworks that engage in specific binding in a way not observed in passive, open reticulated geometries. MOF-1001 is capable of docking paraquat dication (PQT²⁺) guests within the macrocycles in a stereoelectronically controlled fashion. This act of specific complexation yields quantitatively the corresponding MOF-1001 pseudorotaxanes, as confirmed by x-ray diffraction and by solid- and solution-state nuclear magnetic resonance spectroscopic studies performed on MOF-1001, its pseudorotaxanes, and their molecular strut precursors. A control experiment involving the attempted inclusion of PQT²⁺ inside a framework (MOF-177) devoid of polyether struts showed negligible uptake of PQT²⁺, indicating the importance of the macrocyclic polyether in PQT²⁺ docking.
ISSN:0036-8075
1095-9203
DOI:10.1126/science.1175441