Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[ n]arene Crystals.
Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[ n]arene Crystals.
复制标题
自适应分子柱[n]芳烃晶体中近乎理想的二甲苯选择性
DOI：
10.1021/jacs.8b02621
复制
发表时间：
2018-06-06
影响因子：
15
通讯作者：
Cooper AI
中科院分区：
文献类型：
--
作者：
Jie K;Liu M;Zhou Y;Little MA;Pulido A;Chong SY;Stephenson A;Hughes AR;Sakakibara F;Ogoshi T;Blanc F;Day GM;Huang F;Cooper AI
烷基芳烃化合物的高效分离是工业可持续发展的主要挑战。使用选择性多孔的延伸骨架，如沸石或金属有机骨架，是解决这一问题的一种方法。在这里，我们研究了一种柔性的分子材料，全乙基化柱[n]芳烃晶体(n=5，6)，它可以用来分离C8烷基芳烃类化合物。柱状[6]芳烃可将对二甲苯与其结构异构体间二甲苯和邻二甲苯分离，在固体状态下专属性达90%。选择性是柱[6]芳烃主体的固有属性，灵活的柱[6]芳烃腔在吸附过程中进行调整，从而能够优先吸附固体中的对二甲苯。通过分子构象搜索和晶体结构预测(CSP)，结合X-射线衍射和13C固体核磁共振谱的综合表征，对柱状[6]芳烃作为固体吸附剂的灵活性进行了合理化。CSP研究考虑了柱状[6]芳烃的结构可变性，它本身具有开创性，并展示了应用CSP方法理解并最终预测柔软、适应性分子晶体行为的可行性。
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.
登录
查看更多内容
影响因子：
16.6
作者：
Cao, Derong;Kou, Yuhui;Meier, Herbert
通讯作者：
Meier, Herbert
影响因子：
4.4
作者：
BECKE, AD
通讯作者：
BECKE, AD
用于二甲苯异构体和乙苯高分辨率气相色谱分离的金属有机框架 MIL-101
影响因子：
16.6
作者：
Gu, Zhi-Yuan;Yan, Xiu-Ping
通讯作者：
Yan, Xiu-Ping
影响因子：
2.2
作者：
Fung, BM;Khitrin, AK;Ermolaev, K
通讯作者：
Ermolaev, K
影响因子：
15
作者：
Alaerts, Luc;Maes, Michael;De Vos, Dirk E.
通讯作者：
De Vos, Dirk E.