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Instruments / Technical Area	Publication Details	Published	Actions
I11-High Resolution Powder Diffraction I19-Small Molecule Single Crystal Diffraction	Near-ideal xylene selectivity in adaptive molecular pillar[n]arene crystals Kecheng Jie , Ming Liu , Yujuan Zhou , Marc A. Little , Angeles Pulido , Samantha Y. Chong , Andrew Stephenson , Ashlea R. Hughes , Fumiyasu Sakakibara , Tomoki Ogoshi , Frédéric Blanc , Graeme M. Day , Feihe Huang , Andrew I. Cooper Journal Of The American Chemical Society DOI: 10.1021/jacs.8b02621 Diamond Proposal Number(s): [15777, 12336, 17193] Open Access Show Abstract ▼ Abstract: 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 13C 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 behaviour of soft, adaptive molecular crystals.	May 2018

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I11-High Resolution Powder Diffraction
I19-Small Molecule Single Crystal Diffraction

Near-ideal xylene selectivity in adaptive molecular pillar[n]arene crystals