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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (23): 2305-2309. 上一篇    下一篇

研究论文

室温离子液体FeCl3-BPC体系的研究

田鹏*,1, 宋溪明2, 李莹2, 段纪东1, 梁志德3, 张辉1   

  1. (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)
  • 投稿日期:2006-02-15 修回日期:2006-06-01 发布日期:2006-12-14
  • 通讯作者: 田鹏

Studies on Room Temperature Ionic Liquid FeCl3-BPC System

TIAN Peng*,1; SONG Xi-Ming2; LI Ying2; DUAN Ji-Dong1; LIANG Zhi-De3; ZHANG Hui1   

  1. (1 Department of Chemistry, Shenyang Normal University, Shenyang 110034)
    (2 Department of Chemistry, Liaoning University, Shenyang 110036)
    (3 Department of Materials Science, Northeast University, Shenyang 110006)
  • Received:2006-02-15 Revised:2006-06-01 Published:2006-12-14
  • Contact: TIAN Peng

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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.

关键词: 室温离子液体, 相图, Raman光谱, 从头算, FeCl3-BPC体系

The phase diagram of the binary system FeCl3-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.

Key words: room temperature ionic liquid, phase diagram, Raman spectrum, ab initio calculation, FeCl3-BPC system