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Progress in Chemistry 2011, Vol. 23 Issue (9): 1862-1870 Previous Articles   Next Articles

Special Issue: 计算化学

• Review •

Molecular Simulation and Quantum Chemistry Calculation of Ionic Liquids

Zheng Yansheng*, Zhuo Zhihao, Mo Qian, Li Junsheng   

  1. Department of Biological and Chemical Engineering, Guangxi University of Technology, Liuzhou, 545006
  • Received: Revised: Online: Published:
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Molecular simulation is an effective method to study microstructure, thermodynamics and dynamic properties of ionic liquids from the molecule interaction.While quantum chemistry calculations can be used to study structure, properties and catalysis mechanism of ionic liquids theoretically at the molecular and electronic level.In this paper, the recent progress of molecular simulation applied in ionic liquids was reviewed; the studiees of different ionic liquids using molecular dynamic simulation and quantum chemistry calculations to obtain the structural properties, spectral properties (infrared spectrum,Raman spectrum) and reaction mechanisms of ionic liquids are mainly introduced.It aims to provide some theoretical advises for the research of structure-property relationship,interaction of ion pair,catalytic acivity sity,reaction pathway,activation energy, vibrational frequencies and design of ionic liquids.

Contents
1 Introduction
2 Molecular simulation of ionic liquids
3 Quantum chemical calculation of ionic liquids
3.1 Structural properties
3.2 Spectral properties
3.3 Reaction mechanism
4 Perspective

Key words: ionic liquid, molecular simulation, quantum chemical calculation, reaction mechanism

CLC Number: 

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