高等学校化学学报

高等学校化学学报

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三氯化铝烷基氯化咪唑盐结构和红外光谱的模拟计算

王鹏1, 王大喜1, 高金森1, 董坤1,2, 徐春明1, 刘靖疆3   

    1. 中国石油大学北京重质油加工国家重点实验室, 北京 102249;
    2. 中国科学院过程工程研究所, 北京 100081;
    3. 南开大学化学学院, 天津 300071
  • 收稿日期:2005-11-10 修回日期:1900-01-01 出版日期:2006-08-10 发布日期:2006-08-10
  • 通讯作者: 高金森

Simulation Calculation of Structure and IR Spectra of Alkyllimidazolium Chloroaluminates Molten Salts

WANG Peng1, WANG Da-Xi1, GAO Jin-Sen1, DONG Kun1,2, XU Chun-Ming1, LIU Jing-Jiang3   

    1. State Key Laboratory of Heavy Oil Processing, University of Petroleum, Beijing 102249, China;
    2. Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100081, China;
    3. College of Chemistry, Nankai University, Tianjin 300071, China
  • Received:2005-11-10 Revised:1900-01-01 Online:2006-08-10 Published:2006-08-10
  • Contact: GAO Jin-Sen

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被引次数

29

摘要： 采用量子化学密度泛函的方法计算了三氯化铝烷基氯化咪唑盐的红外光谱, 预测了三氯化铝烷基氯化咪唑盐的分子结构和光谱. 合成了三氯化铝1-丁基-3-甲基-咪唑盐[(BMIM)AlCl4], 并测试了其红外光谱, 对预测的分子结构和红外光谱进行了验证.

关键词: 三氯化铝烷基氯化咪唑盐, 离子液体, 红外光谱, 平衡结构, 密度泛函理论

Abstract: Geometry and IR spectra data of (EMIM)AlCl4, (PMIM)AlCl4, (BMIM)AlCl4 and (EMIM)Al2Cl7 were calculated successfully by the density function theory(DFT). Compared with the experimental data, the computational results are identical to them and credible. The unknown geometry and IR data of the compounds were predicted and the ionic liquids[(BMIM)AlCl4 and (BMIM)Al2Cl7] were synthesized and their structures were determined by IR spectra. The geometry and IR data simulated by quantum chemistry were demonstrated.

Key words: Alkyllimidazolium Chloride based on AlCl3, Ionic liquid, IR spectra, Equilibrium structure, Density function theory

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