Computational screening of homochiral metal-organic frameworks for enantioselective adsorption

被引：30

作者：

Bao, Xiaoying ^{[1
]}

Broadbelt, Linda J. ^{[1
]}

Snurr, Randall Q. ^{[1
]}

机构：

[1] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

来源：

MICROPOROUS AND MESOPOROUS MATERIALS | 2012年 / 157卷

基金：

美国国家科学基金会;

关键词：

Metal-organic frameworks; Adsorption; Chiral separations; Enantioselective separation; Molecular simulation; CHIRAL RECOGNITION THERMODYNAMICS; POROUS COORDINATION POLYMERS; ENANTIOSPECIFIC ADSORBENTS; ASYMMETRIC CATALYSIS; GAS-CHROMATOGRAPHY; BETA-CYCLODEXTRIN; FORCE-FIELD; SEPARATIONS; NETWORK; SOLIDS;

D O I：

10.1016/j.micromeso.2011.08.008

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Molecular simulations were used to screen a diverse collection of eight homochiral metal-organic frameworks (MOFs) for their ability to separate 19 chiral compounds by enantioselective adsorption. The simulation model was validated by comparison with available experimental data. It was found that high enantioselectivity is strongly correlated with a close match between the size of the pore and the size of the chiral sorbate molecule. However, there is also a possibility of no enantioselectivity even when the size of the pore matches with the size of the chiral sorbate molecule. A four-point model was used to explain this observation, and a solution to promote high enantioselectivity has been proposed. (C) 2011 Elsevier Inc. All rights reserved.

引用

页码：118 / 123

页数：6

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