Role of Hydrogen Bonds in Ionic-Liquid-Mediated Extraction of Natural Bioactive Homologues
文献类型：期刊论文
| 作者 | Dong, Kun1; Cao, Yifeng2; Yang, Qiwei2; Zhang, Suojiang1; Xing, Huabin2; Ren, Qilong2 |
| 刊名 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
 |
| 出版日期 | 2012-04-11 |
| 卷号 | 51期号:14页码:5299-5308 |
| 关键词 | SUPERCRITICAL-FLUID CHROMATOGRAPHY MOLECULAR-DYNAMICS SIMULATION ALPHA-TOCOPHEROL-ACETATE GAMMA-TOCOPHEROL DELTA-TOCOPHEROL AMINO-ACIDS SEPARATION CATALYSIS DENSITY DESULFURIZATION |
| ISSN号 | 0888-5885 |
| 通讯作者 | Zhang, SJ |
| 英文摘要 | The technologies of ionic-liquid-mediated extraction have shown the good prospects for replacing traditional methods for separating natural bioactive homologues. However, so far, the roles and interactions of the anions and cations in the extraction process are not clear, which seriously hinders the further exploration of this new extraction technology. In this work, we report a detailed computational study, combined with experiment, on the interactions and hydrogen bonds between 1-butyl-3-methylimidazlium hexafluorophosphate ([Bmim][PF6]) ionic liquid (IL) and natural bioactive homologues, namely, three soybean isoflavone aglycones as model compounds. The distribution coefficients, D, of the three aglycones were experimentally determined in the [Bmim][PF6]-water biphasic system, and the order was found to be genistein (182.6) > daidzein (51.4) > glycitein (41.9). In DFT calculations, the lowest-energy complexes were obtained, and it was found that H-bonds are explicit intermolecular interactions in these complexes and that the IL can recognize these similar homologues by forming different H-bonds with the phenolic hydroxyls of aglycones. Furthermore, we found that the anions play a more important role in recognition than the cations. Subsequently, results of molecular dynamics (MD) simulations exhibited a good match with the structures of the isolated complexes calculated by DFT and also discovered that H-bonds were the main interactions between the anions and the phenolic hydroxyls in the first solvation shell. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Engineering, Chemical |
| 研究领域[WOS] | Engineering |
| 关键词[WOS] | SUPERCRITICAL-FLUID CHROMATOGRAPHY ; MOLECULAR-DYNAMICS SIMULATION ; ALPHA-TOCOPHEROL-ACETATE ; GAMMA-TOCOPHEROL ; DELTA-TOCOPHEROL ; AMINO-ACIDS ; SEPARATION ; CATALYSIS ; DENSITY ; DESULFURIZATION |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000302505300022 |
| 公开日期 | 2013-10-21 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3847]  |
| 专题 | 过程工程研究所_湿法冶金清洁生产技术国家工程实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China 2.Zhejiang Univ, Dept Chem & Biol Engn, Natl Lab Secondary Resources Chem Engn, Hangzhou 310007, Zhejiang, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dong, Kun,Cao, Yifeng,Yang, Qiwei,et al. Role of Hydrogen Bonds in Ionic-Liquid-Mediated Extraction of Natural Bioactive Homologues[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2012,51(14):5299-5308. |
| APA | Dong, Kun,Cao, Yifeng,Yang, Qiwei,Zhang, Suojiang,Xing, Huabin,&Ren, Qilong.(2012).Role of Hydrogen Bonds in Ionic-Liquid-Mediated Extraction of Natural Bioactive Homologues.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,51(14),5299-5308. |
| MLA | Dong, Kun,et al."Role of Hydrogen Bonds in Ionic-Liquid-Mediated Extraction of Natural Bioactive Homologues".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 51.14(2012):5299-5308. |
入库方式： OAI收割
来源：过程工程研究所
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