离子液体的QSPR/QSAR研究  

The Studies of QSPR/QSAR for Ionic Liquids

作　　者：郑燕升[1] 莫倩[1] 刘昭明[1] 

机构地区：[1]广西工学院生物与化学工程系,柳州545006

出　　处：《化学进展》2009年第9期1772-1781,共10页Progress in Chemistry

摘　　要：离子液体以其独特的性质广受关注,人们对其潜在的应用价值做了大量的研究,但对离子液体特性和结构与性质/活性相关的研究却很少。本文综述了离子液体定量结构-性质/活性相关(QSPR/QSAR)研究的最新进展,重点介绍了QSPR/QSAR的基本原理和离子液体的熔点、有机化合物在离子液体中的无限稀释活度系数、离子液体的界面张力、有机物在离子液体中的溶解系数和分配系数、离子液体的电导率和黏度以及离子液体的毒性等性质与分子结构的定量关系,并对离子液体分子结构与性质/活性定量相关研究的发展趋势进行了展望。Ionic liquids （ILs） have attracted large amount of interest due to their unique properties. Although a lot of efforts have been focused on the investigation of their potential applications, characterization of ionic liquids and structure-property/activity relationships of ionic liquids are poorly understood. The recent progress in quantitative structure-property/activity relationship （QSPR/QSAR） studies of ionic liquids is reviewed. The principle of QSPR/QSAR, quantitative structure-property/activity relationship studies on the melting points of ionic liquids, infinite dilution activity coefficients of organic compounds, surface tensions of ionic liquids, solubility and partition coefficients of organic solutes in ionic liquids, conductivities and viscosities of ionic liquids and the toxicity of ionic liquids are introduced. The trend of QSPR/QSAR studies on ionic liquids is discussed.

关 键 词：离子液体 定量结构-性质相关(QSPR) 定量结构-活性相关(QSAR) 

分 类 号：O641.3[理学—物理化学] O643.1[理学—化学]