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Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[n]arene Crystals
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2018-05-12 , DOI: 10.1021/jacs.8b02621 Kecheng Jie 1 , Ming Liu 2 , Yujuan Zhou 1 , Marc A Little 2 , Angeles Pulido 3 , Samantha Y Chong 2 , Andrew Stephenson 2 , Ashlea R Hughes 4 , Fumiyasu Sakakibara 5 , Tomoki Ogoshi 5, 6, 7 , Frédéric Blanc 4 , Graeme M Day 3 , Feihe Huang 1 , Andrew I Cooper 2
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2018-05-12 , DOI: 10.1021/jacs.8b02621 Kecheng Jie 1 , Ming Liu 2 , Yujuan Zhou 1 , Marc A Little 2 , Angeles Pulido 3 , Samantha Y Chong 2 , Andrew Stephenson 2 , Ashlea R Hughes 4 , Fumiyasu Sakakibara 5 , Tomoki Ogoshi 5, 6, 7 , Frédéric Blanc 4 , Graeme M Day 3 , Feihe Huang 1 , Andrew I Cooper 2
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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 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 behavior of soft, adaptive molecular crystals.
中文翻译：
自适应分子柱[n]芳烃晶体中近乎理想的二甲苯选择性
烷基芳烃化合物的节能分离是一项重大的工业可持续性挑战。使用选择性多孔扩展骨架，如沸石或金属有机骨架，是解决这个问题的一种方法。在这里，我们研究了一种灵活的分子材料，全乙基化柱[n]芳烃晶体 (n = 5, 6)，可用于分离 C8 烷基芳族化合物。柱 [6] 芳烃显示可将对二甲苯与其结构异构体间二甲苯和邻二甲苯分离，在固态下具有 90% 的特异性。选择性是柱[6]芳烃主体的固有特性，灵活的柱[6]芳烃腔在吸附过程中适应，从而能够优先吸附固态对二甲苯。使用分子构象异构体搜索和晶体结构预测 (CSP) 结合 X 射线衍射和 13C 固态 NMR 光谱的综合表征，柱[6]芳烃作为固体吸附剂的灵活性得以合理化。CSP 研究考虑到了柱[6]芳烃的结构可变性，它本身开辟了新天地，并展示了应用 CSP 方法来理解并最终预测软、自适应分子晶体行为的可行性。
更新日期：2018-05-12
中文翻译：
自适应分子柱[n]芳烃晶体中近乎理想的二甲苯选择性
烷基芳烃化合物的节能分离是一项重大的工业可持续性挑战。使用选择性多孔扩展骨架，如沸石或金属有机骨架，是解决这个问题的一种方法。在这里，我们研究了一种灵活的分子材料，全乙基化柱[n]芳烃晶体 (n = 5, 6)，可用于分离 C8 烷基芳族化合物。柱 [6] 芳烃显示可将对二甲苯与其结构异构体间二甲苯和邻二甲苯分离，在固态下具有 90% 的特异性。选择性是柱[6]芳烃主体的固有特性，灵活的柱[6]芳烃腔在吸附过程中适应，从而能够优先吸附固态对二甲苯。使用分子构象异构体搜索和晶体结构预测 (CSP) 结合 X 射线衍射和 13C 固态 NMR 光谱的综合表征，柱[6]芳烃作为固体吸附剂的灵活性得以合理化。CSP 研究考虑到了柱[6]芳烃的结构可变性，它本身开辟了新天地，并展示了应用 CSP 方法来理解并最终预测软、自适应分子晶体行为的可行性。
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