| 氯化烷基咪唑离子液体分子结构和红外光谱的模拟计算沣 |
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| 引用本文： | 高金森,王鹏,董坤,王大喜,徐春明.氯化烷基咪唑离子液体分子结构和红外光谱的模拟计算沣[J].石油学报(石油加工),2006,22(1):72-76. |
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| 作者姓名： | 高金森 王鹏 董坤 王大喜 徐春明 |
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| 作者单位： | 1. 中国石油大学,重质油国家重点实验室,北京,102249
2. 中国石油大学,重质油国家重点实验室,北京,102249;中国科学院,过程工程研究所,北京,100081 |
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| 基金项目： | 中国科学院资助项目;中国石油天然气集团公司资助项目 |
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| 摘 要： | 采用量子化学密度泛函的方法模拟计算了氯化烷基咪唑离子液体的分子结构和红外光谱，并用实测值考证了计算结果。预测了3个氯化烷基眯唑盐的分子结构和红外光谱。合成了氯化1-丁基-3-甲基咪唑盐，测定的红外光谱与模拟计算值一致，表明模拟计算的分子结构和红外光谱是合理的。
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| 关 键 词： | 密度泛函 氯化烷基咪唑 离子液体 几何结构 红外光谱 |
| 文章编号： | 1001-8719（2006）01-0072-05 |
| 收稿时间： | 2005-02-21 |
| 修稿时间： | 2005-02-21 |
THE SIMULATION CALCULATION OF MOLECULAR STRUCTURE AND IR SPECTRUM OF ALKYLLIMIDAZOLIUM CHLORIDE IONIC LIQUID |
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| GAO Jin-sen,WANG Peng,DONG Kun,WANG Da-xi,XU Chun-ming.THE SIMULATION CALCULATION OF MOLECULAR STRUCTURE AND IR SPECTRUM OF ALKYLLIMIDAZOLIUM CHLORIDE IONIC LIQUID[J].Acta Petrolei Sinica (Petroleum Processing Section),2006,22(1):72-76. |
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| Authors: | GAO Jin-sen WANG Peng DONG Kun WANG Da-xi XU Chun-ming |
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| Affiliation: | 1. State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China; 2. Institute of Process Engineering, Chinese Academy of Scinces , Beijing 100081, China |
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| Abstract: | Molecular structure and IR spectrum data of alkyllimidazolium chloride were calculated successfully by density function theory. The computational results were confirmed by experimental data. The three alkyllimidazolium chlorides of unknown geometries and IR spectrum were predicted. The 1-buyl-3-methyl imidazolium chloride was synthesized and determined by IR spectrum. It was demonstrated that simulating calculation of the molecular structure and IR spectrum of the synthesized product were reasonable. |
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| Keywords: | density function theory alkyllimidazolium chloride ionic liquid geometry IR Spectrum |
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