title: Docking in metal-organic frameworks.
abstract: 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.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095, USA. qwli@chem.ucla.edu
authors.forename: Qiaowei
authors.initials: Q
authors.lastname: Li
authors.forename: Wenyu
authors.initials: W
authors.lastname: Zhang
authors.forename: Ognjen S
authors.initials: OS
authors.lastname: Miljanić
authors.forename: Chi-Hau
authors.initials: CH
authors.lastname: Sue
authors.forename: Yan-Li
authors.initials: YL
authors.lastname: Zhao
authors.forename: Lihua
authors.initials: L
authors.lastname: Liu
authors.forename: Carolyn B
authors.initials: CB
authors.lastname: Knobler
authors.forename: J Fraser
authors.initials: JF
authors.lastname: Stoddart
authors.forename: Omar M
authors.initials: OM
authors.lastname: Yaghi