The Interaction Nature of Br-with 1-(4-Butylamino)-3-Methyl Imidazolium

Authors

  • Lijuan Yang North China Electric Power University
  • Wei Sun North China Electric Power University
  • Baichuan He North China Electric Power University
  • Dan Zhang North China Electric Power University

DOI:

https://doi.org/10.6000/1929-5030.2012.01.02.2

Keywords:

Ionic liquids, interaction nature, hydrogen bonds, charge redistribution

Abstract

An ionic liquid (IL) interaction system of Br- with 1-(4-butylamino)-3-methyl imidazolium([Bamim]+) were investigated using B3LYP and MP2 methods at 6-311++G** level. Three possible stable geometry structures of this IL system were optimized. The energies of these three structures and ion-pair considering zero point energy (ZPE) and basis sets superposition energy (BSSE) correction were calculated. The results show that the interactions between ([Bamim]+) and Br- are mainly hydrogen bonds(H-bonds); the interaction energies between ion-pairs are larger than -350KJ/mol, which are far beyond those of H-bonds; the interaction nature of Br- with cation is studied based on natural bond orbital (NBO) calculation and the results show that the electrostatic attraction force plays a very important role in the interaction energy between ion-pair.

Author Biographies

Lijuan Yang, North China Electric Power University

Science and Technology College, Baoding

Wei Sun, North China Electric Power University

Department of Power Engineering, Baoding

Baichuan He, North China Electric Power University

Science and Technology College, Baoding

Dan Zhang, North China Electric Power University

Science and Technology College, Baoding

References


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Published

2012-12-31

How to Cite

Yang, L., Sun, W., He, B., & Zhang, D. (2012). The Interaction Nature of Br-with 1-(4-Butylamino)-3-Methyl Imidazolium. Journal of Applied Solution Chemistry and Modeling, 1(2), 89–93. https://doi.org/10.6000/1929-5030.2012.01.02.2

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General Articles