| 离子液体中硝基苯的扩散系数与量子化学参数的相关研究 |
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| 引用本文： | 倪良,徐美,赵琛烜.离子液体中硝基苯的扩散系数与量子化学参数的相关研究[J].分子科学学报,2011,27(2):80-83. |
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| 作者姓名： | 倪良 徐美 赵琛烜 |
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| 作者单位： | 江苏大学化学化工学院; |
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| 基金项目： | 国家自然科学基金资助项目(20773109); 江苏省高校自然科学基础研究资助项目(08KJB150005) |
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| 摘 要： | 采用量子化学半经验AM1方法,分别对CMIM]+(1,3-二甲基咪唑离子)、C2MIM]+(1-甲基-3-乙基咪唑离子)、C4MIM]+(1-甲基-3-丁基咪唑离子)、C6MIM]+(1-甲基-3-己基咪唑离子)和硝基苯,以及它们1∶1复合物构象进行优化,在此基础上以DFT(B3LYP/6-31+G)计算它们的...
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| 关 键 词： | 离子液体 硝基苯 量子化学参数 扩散系数 |
A study on the correlation of diffusion coefficients of nitrobenzene in ionic liquids with quantum chemical parameters |
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| NI Liang,XU Mei,ZHAO Chen-xuan.A study on the correlation of diffusion coefficients of nitrobenzene in ionic liquids with quantum chemical parameters[J].Journal of Molecular Science,2011,27(2):80-83. |
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| Authors: | NI Liang XU Mei ZHAO Chen-xuan |
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| Institution: | NI Liang,XU Mei,ZHAO Chen-xuan(School of Chemistry & Chemical Engineering,Jiangsu University,Zhenjiang 212013,China) |
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| Abstract: | For nitrobenzene,+,+,C4MIM]+,+,and their complexes,their geometry configurations were optimized by AM1 semi-empirical method.On the bascs of optimized configurations,the single point energies for all substances were calculated at the DFT/B3LYP/6-31+G level.The structural parameters,the Mulliken net charges,the frontier orbital energies and the binding energies,the interactions between nitrobenzene and ionic liquids were investigated in nitrobenzene and ionic liquid complexes.It was found that the diffusion... |
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| Keywords: | ionic liquid nitrobenzene quantum chemical parameter diffusion coefficient |
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