标题：Separation of cresol from coal tar by imidazolium-based ionic liquid [Emim][SCN]: Interaction exploration and extraction experiment
作者：Li, Ao; Xu, Xin; Zhang, Lianzheng; Gao, Jun; Xu, Dongmei; Wang, Yinglong
作者机构：[Li, Ao; Xu, Xin; Zhang, Lianzheng; Gao, Jun; Xu, Dongmei] Shandong Univ Sci & Technol, Coll Chem & Environm Engn, Qingdao 266590, Shandong, Peoples R 更多
通讯作者：Gao, Jun;Gao, J
通讯作者地址：[Gao, J]Shandong Univ Sci & Technol, Coll Chem & Environm Engn, Qingdao 266590, Shandong, Peoples R China.
关键词：Cresol; Ionic liquid; Coal tar; Extraction; Interaction mechanism
摘要：Cresol is a valuable chemical raw material which is mainly separated from coal tar. In this work, imidazolium-based ionic liquid (IL) 1-ethyl-3-methyl imidazolium thiocyanate ([Emim][SCN]) was synthesized and used to separate cresol from coal tar. The extraction effect of IL on p-cresol was investigated, and the key experimental factors such as mass ratio of extraction agent to model oil, extraction temperature, and extraction time were studied and optimized. Under optimal conditions, the extract efficiency can reach up to 98.25%. Furthermore, quantum chemical calculation was used to explore the interaction of cresol with IL at the molecular level. And the calculation results were verified by infrared spectrum analysis. The results show that H-bond between the cresol and IL [Emim][SCN] are the main driving force of this separation process, and the interaction with p-cresol is the strongest.