专业从事离子液体的合成、应用及其相关技术的研究工作----Lanzhou Greenchem ILs/青岛奥立科

题名

[Wiley数据库][2012]The Essential Role of Hydrogen-Bonding Interaction in the Extractive Separation of Phenolic Compounds by ionic liquid

参考引用方式

Qiwei Yang, Huabin Xing, Baogen Su, Zongbi Bao, Jun Wang, Yiwen Yang, Qilong Ren. AIChE Journal 2012, Vol. 00, No. 0

研究机构

浙江大学

所涉及离子液体

1-乙基-3-甲基咪唑溴盐     65039-08-9

研究领域

分离萃取技术；计算化学

论文摘要

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.

关键词

ionic liquid, extraction, biomass, separation techniques, computational chemistry (quantum chemistry)