Journal
SCIENCE
Volume 341, Issue 6148, Pages 882-885Publisher
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.1238339
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Funding
- Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001015]
- BASF SE (Ludwigshafen, Germany)
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We determined the heterogeneous mesoscale spatial apportionment of functional groups in a series of multivariate metal-organic frameworks (MTV-MOF-5) containing BDC (1,4-benzenedicarboxylate) linkers with different functional groups-B (BDC-NH2), E (BDC-NO2), F [(BDC-(CH3)(2)], H [BDC-(OC3H5)(2)], and I [BDC-(OC7H7)(2)]-using solid-state nuclear magnetic resonance measurements combined with molecular simulations. Our analysis reveals that these methods discern between random (EF), alternating (EI and EHI), and various cluster (BF) forms of functional group apportionments. This combined synthetic, characterization, and computational approach predicts the adsorptive properties of crystalline MTV-MOF systems. This methodology, developed in the context of ordered frameworks, is a first step in resolving the more general problem of spatial disorder in other ordered materials, including mesoporous materials, functionalized polymers, and defect distributions within crystalline solids.
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