Citation: LI Wei, ZHANG Jing, QI Chuan-Song. Quantum Chemistry Calculations of Ion Cluster Models of EMIM Ionic Liquids[J]. Acta Physico-Chimica Sinica, ;2015, 31(9): 1690-1698. doi: 10.3866/PKU.WHXB201507071 shu

Quantum Chemistry Calculations of Ion Cluster Models of EMIM Ionic Liquids

1.
1 College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, P. R. China;
2 College of Materials Science and Optoelectronics Technology, University of Chinese Academy of Sciences, Beijing 100049, P. R. China

Received Date: 30 March 2015
Available Online: 7 July 2015
Fund Project: 北京石油化工学院优秀学科带头人培育计划(BIPT-BPOAL-2014)资助项目 (BIPT-BPOAL-2014)

Different types of 1-ethyl-3-methylimidazolium (EMIM) ionic liquid compounds, including halides, tetrafluoroborate, tribromide, diiodobromate, chloroaluminate, and bromine aluminate, have been investigated using quantum chemical calculations. First, geometry optimizations of the ion systems, including {[EMIM]X_n}^(n-1)- (X = Cl, Br, I, BF₄, AlCl₄, AlBr₄, Br₃, IBrI, FHF; n = 2, 3) and {[EMIM]₂X_n'}^(n'-2)- (n' = 3, 4, 5), were performed using the density functional theory (DFT) B3LYP method together with the 6-311++G(d,p) (6-311G(d,p) for I) basis set. The vibrational spectra were also calculated for the EMIM halides and tetrafluoroborate. The obtained structures and vibrational spectra were consistent with experimental results. In addition, a linear correlation between melting point and interaction energy was obtained for the {[EMIM]₂X_n'}^(n'-2)- models of the compounds studied.
- Density functional theory,
- Imidazolium ionic liquid,
- Interaction energy,
- Ion cluster,
- Melting point
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