The Interaction Nature of Br-with 1-(4-Butylamino)-3-Methyl Imidazolium
DOI:
https://doi.org/10.6000/1929-5030.2012.01.02.2Keywords:
Ionic liquids, interaction nature, hydrogen bonds, charge redistributionAbstract
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.References
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2012-12-31
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How to Cite
The Interaction Nature of Br-with 1-(4-Butylamino)-3-Methyl Imidazolium. (2012). Journal of Applied Solution Chemistry and Modeling, 1(2), 89-93. https://doi.org/10.6000/1929-5030.2012.01.02.2
