室温离子液体FeCl_3-BPC体系的研究  

Studies on Room Temperature Ionic Liquid FeCl_3-BPC System

作　　者：田鹏[1] 宋溪明[2] 李莹[2] 段纪东[1] 梁志德[3] 张辉[1] 

机构地区：[1]沈阳师范大学化学系,沈阳110034 [2]辽宁大学化学系,沈阳110036 [3]东北大学材料系,沈阳110006

出　　处：《化学学报》2006年第23期2305-2309,共5页Acta Chimica Sinica

基　　金：国家自然科学基金(No.50571071);辽宁省自然科学基金(No.20041030);辽宁省教育厅基金(No.2005391);沈阳师范大学实验中心主任基金(No.55010105)资助项目.

摘　　要：利用差示扫描量热法(DSC)建立了无水三氯化铁和氯化正丁基吡啶(BPC)二元体系相图．依据相图,FeCl3和BPC形成室温离子液体的窗口是x=0．26-0．58;室温离子液体的深度是80℃．利用UHF／6．31G对FeCl3,FeCl4,Fe2Cl7等配合物的几何结构、键长、能量和Raman频率进行优化,从头算和Raman光谱证实了相图中FeCl3摩尔分数x=0．50处有稳定化合物存在,FeCl4是主要阴离子;x=0．67处,FeCl4,Fe2Cl7是主要阴离子．The phase diagram of the binary system FeC13-n-butylpyridinium chloride （BPC） was established by DSC method. According to the phase diagram, the room temperature ionic liquid （RTIL） window is formed from x=0.26 to x=0.58. The depth of RTIL of the FeCl3-BPC system is 80℃. Calculations were performed with UHF method as well as 6-31G＊ basis set in order to predict the structures, energies, bond lengths and vibrational （Raman） frequencies of Iron（Ⅲ） chloride complexes. Both Raman scattering and ab initio calculations indicate that FeCl4^- is the predominant anion in the ionic liquid at x=0.50 and FeCl4^-, Fe2Cl7^- are the predominant anions in the ionic liquid at x=0.67 and it could also be confirmed by DSC traces for ionic liquid of the same component.

关 键 词：室温离子液体 相图 RAMAN光谱 从头算 FeCl3-BPC体系 

分 类 号：O614.811[理学—无机化学]