| Ab Initio Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium and AlCl3 |
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| 引用本文： | Lü Renqing. Ab Initio Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium and AlCl3[J]. 中国炼油与石油化工, 2007, 0(3): 51-56 |
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| 作者姓名： | Lü Renqing |
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| 作者单位： | College of Chemistry and Chemical Engineering, China University of Petroleum （East China）, Dongying 257061 |
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| 摘 要： | The Hartree-Fock method has been employed to investigate the electronic structures of EMIM＋（1- ethyl-3-methylimidazolium＋）, AlCl4^-, and EMIM＋-AlCl4^-. Full optimization and frequency analyses of EMIM＋, AlCl4^-, ten initial EMIM＋-AlCl4^- geometries have been carried out using the Gaussian-94 soft-package at 6- 31＋G（d,p） basis set level for hydrogen, carbon, nitrogen, chlorine, and aluminum atoms. The electronic structures of the lowest energy of EMIM＋-AlCl4^-pairs, single EMIM^＋, and AlCl4^- have been comparatively studied. The calculated results showed that the optimized EMIM^＋-AlCl4^-pair conformer of lowest energy was AlCl4^-outside the five-ring plane between methyl group and ethyl group with a H6--C122 distance of 2.7 A. The frequency analyses suggested that all stationary points were minimum points because of no imaginary frequency appearing, and the assigned frequencies were in agreement with experimental report. The interaction energy between EMIM^＋ and AlCl4^-was 776.2 kJ/mol.
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| 关 键 词： | 离子性液体 硬盐 1-乙烷基-3-甲基 AlCl3 |
Ab Initio Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium and AlCl3 |
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| Cao Zuogang,Shen Guoping. Ab Initio Calculation of Room Temperature Ionic Liquid 1-Ethyl-3-Methyl-Imidazolium and AlCl3[J]. China Petroleum Processing and Petrochemical Technology, 2007, 0(3): 51-56 |
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| Authors: | Cao Zuogang Shen Guoping |
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| Abstract: | ionic liquid Hartree-Fock method 1-ethyl-3-methylimidazolium AlCl3 |
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| Keywords: | ionic liquid Hartree-Fock method 1-ethyl-3-methylimidazolium AlCl3 |
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