The Essential Role of Hydrogen-Bonding Interaction in the Extractive Separation of Phenolic Compounds by Ionic Liquid

被引：63

作者：

Yang, Qiwei ^{[1
]}

Xing, Huabin ^{[1
]}

Su, Baogen ^{[1
]}

Bao, Zongbi ^{[1
]}

Wang, Jun ^{[1
]}

Yang, Yiwen ^{[1
]}

Ren, Qilong ^{[1
]}

机构：

[1] Zhejiang Univ, Dept Chem & Biol Engn, Minist Educ, Key Lab Biomass Chem Engn, Hangzhou 310027, Zhejiang, Peoples R China

来源：

AICHE JOURNAL | 2013年 / 59卷 / 05期

基金：

中国国家自然科学基金;

关键词：

ionic liquid; extraction; biomass; separation techniques; computational chemistry (quantum chemistry); SOLVENT-EXTRACTION; SELECTIVE EXTRACTION; CORRELATION-ENERGY; ORGANIC-COMPOUNDS; COSMO-RS; MECHANISMS; MODEL; ANION; APPROXIMATION; DISSOLUTION;

D O I：

10.1002/aic.13939

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

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. (C) 2012 American Institute of Chemical Engineers AIChE J, 59: 1657-1667, 2013

引用

页码：1657 / 1667

页数：11

共 62 条

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