Quantum Chemical Study on Structure Properties of Pyridine Ionic Liquids of Different Chain Lengths Substituent Group

摘要：

By using density functional theory (DFT) at B3LYP/6-31G* levels,the pyridine ionic liquid with different substituent length have been studied.The calculated results showed that the ionic liquid formed by pyridine and a chlorine ion has two main configurations (COH-PyCl and COH-PyPCl).There are three combinative locations in each configuration of anion and cation.When the anion is located in the same location,as the alkyl length becomes longer,the hydrogen bond length between chlorine ion and hydrogen atom in pyridine ring becomes longer,the binding energy between chlorine ion and pyridine with different alkyl length becomes weaker.

关键词： ionic liquids pyridine hydrogen bond binding energy.

作者: Li Long De-qing Chu Li-min Wang

作者单位: Faculty of Environment and Chemical Engineering,Tianjin Polytechnic University,Tianjin China Faculty of Materials Science and Engineering,Tianjin Polytechnic University,Tianjin China

会议类型: 国际会议

会议名称: 2010 International Conference of Environment Materials and Environment Management(2010年环境材料与环境管理国际学术会议 EMEM 2010)

会议地点: 哈尔滨

会议语种:英文

页码: 1968-1971

在线出版日期: 2010-07-24（万方平台首次上网日期，不代表论文的发表时间）