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

Chem. J. Chinese Universities

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

WANG Peng¹, WANG Da-Xi¹, GAO Jin-Sen¹, DONG Kun^1,2, 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

Abstract

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

CLC Number:

O641
TQ116.2

TrendMD:

WANG Peng¹, WANG Da-Xi¹, GAO Jin-Sen¹, DONG Kun^1,2, XU Chun-Ming¹, LIU Jing-Jiang³. Simulation Calculation of Structure and IR Spectra of Alkyllimidazolium Chloroaluminates Molten Salts[J]. Chem. J. Chinese Universities, doi: .

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

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