The essential role of hydrogen‐bonding interaction in the extractive separation of phenolic compounds by ionic liquid
The essential role of hydrogen‐bonding interaction in the extractive separation of phenolic compounds by ionic liquid
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DOI：
10.1002/aic.13939
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发表时间：
2013-05
期刊：
影响因子：
3.7
通讯作者：
Qiwei Yang;Huabin Xing;Bao-gen Su;Zongbi Bao;Jun Wang;Yiwen Yang;Qilong Ren
中科院分区：
文献类型：
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作者：
Qiwei Yang;Huabin Xing;Bao-gen Su;Zongbi Bao;Jun Wang;Yiwen Yang;Qilong Ren
分离酚类甚至其同系物是环境保护和生物质利用的重要过程，并且已成为离子液体（IL）的一个令人着迷的应用。尽管如此，其潜在机制仍需在分子水平上阐明。本工作以生育酚为模型化合物，通过量子化学计算对离子液体和酚类之间的相互作用进行了理论研究。几何形状、静电势、自然键轨道、分子中的原子和能量分析的计算结果及其与萃取实验的一致性表明氢键相互作用在萃取生育酚和IL区分同系物中的重要作用。用于实际溶剂研究的可极化连续介质模型和类导体筛选模型表明，在考虑溶剂化效应时，该机制仍然成立。此外，借助理论计算，开发了更有效的萃取剂1-乙基-3-甲基咪唑甘氨酸盐([emim]Gly)和1-乙基-3-甲基咪唑醇丙氨酸盐([emim]Ala)，用于分离生育酚同系物。 © 2012 美国化学工程师学会 AIChE J，59：1657–1667，2013
Separating phenols or even their homologs is an important process in environmental conservation and biomass utilization, and it has become one fascinating application of ionic liquids (ILs). Nevertheless, its underlying mechanism still needs to be elucidated at the molecular level. This work conducted a theoretical study on the interaction between ILs and phenols by quantum chemical calculations, using tocopherols as model compounds. Calculation results from geometry, electrostatic potential, natural bond orbital, atoms in molecules and energy analyses and their accordance with extraction experiments indicated the essential role of hydrogen-bonding interaction in extracting tocopherols and distinguishing the homologs by IL. The polarizable continuum model and conductor-like screening model for real solvents studies showed that the mechanism still holds when considering the solvation effect. Furthermore, with the aid of theoretical calculation, more efficient extractants, 1-ethyl-3-methylimidazolikum glycinate ([emim]Gly) and 1-ethyl-3-methylimidazolikum alaninate ([emim]Ala), were developed for the separation of tocopherol homologs. © 2012 American Institute of Chemical Engineers AIChE J, 59: 1657–1667, 2013