Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 140, Issue 22, Pages 6921-6930Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.8b02621
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Funding
- National Natural Science Foundation of China [21434005, 91527301]
- Engineering and Physical Sciences Research Council [EP/N004884/1, EP/H000925/1]
- European Research Council under the European Union's Seventh Framework Programme (FP)/ERC [321156, 307358]
- EPSRC [EP/L000202]
- EPSRC [EP/H000925/1, EP/N004884/1] Funding Source: UKRI
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The energy-efficient separation of alkylaromatic compounds is a major industrial sustainability challenge. The use of selectively porous extended frameworks, such as zeolites or metal-organic frameworks, is one solution to this problem. Here, we studied a flexible molecular material, perethylated pillar[n]arene crystals (n = 5, 6), which can be used to separate C8 alkylaromatic compounds. Pillar[6]arene is shown to separate para-xylene from its structural isomers, meta-xylene and ortho-xylene, with 90% specificity in the solid state. Selectivity is an intrinsic property of the pillar[6]arene host, with the flexible pillar[6]arene cavities adapting during adsorption thus enabling preferential adsorption of para-xylene in the solid state. The flexibility of pillar[6]arene as a solid sorbent is rationalized using molecular conformer searches and crystal structure prediction (CSP) combined with comprehensive characterization by X-ray diffraction and C-13 solid-state NMR spectroscopy. The CSP study, which takes into account the structural variability of pillar[6]arene, breaks new ground in its own right and showcases the feasibility of applying CSP methods to understand and ultimately to predict the behavior of soft, adaptive molecular crystals.
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