WU Li,^1,2, LI Zhen^1*, WANG Fang¹, CHEN jing¹, XIA Chungu¹

(1. State Key Laboratory for Oxo Synthesis and Selective Oxidation, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China; 2. University of Chinese Academy of Sciences, Beijing 100049, China )

Abstract: Theoretical chemistry calculation is the important approach to investigate the microstructure, physicochemical properties and catalytic mechanism at the electronic and molecular level, including the most common methods of quantum chemistry calculation (QM) and molecular dynamics simulation (MD). This paper reviews the applications and progress of QM and MD methods on microstructure (including geometric and electronic structure), structure activity relationship, interaction with substances such as water and cellulose, and catalytic mechanism of ionic liquids. These researches added greatly to our understanding of cation-anion interactions, structure activity relationship of ionic liquids and their catalytic performance, and provided important theoretical basis for design of functional ionic liquids in addition.

Key words: Ionic liquids; Quantum chemistry calculation; Molecular dynamics simulation;

E-mail: zhenli@licp.cas.cn 

Journal of Molecular Catalysis, Vol. 26, Issue 5, 2012, 456-468