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Structural and electronic properties of alkyl-trifluoroborate based ionic liquids: A theoretical study

Shakourian Fard, M ; Sharif University of Technology | 2013

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  1. Type of Document: Article
  2. DOI: 10.1016/j.jfluchem.2013.05.009
  3. Publisher: 2013
  4. Abstract:
  5. In this study, ionic liquids formed between 1-ethyl-3-methylimidazolium cation ([emim]+) and alkyltrifluoroborate ([RBF3]-, R = n-CmH2m+1 (m = 1-5)) anions have been investigated theoretically. The interactions between the cation and anions have also been calculated at the MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) level of theory. The calculated interaction energies were found to decrease in magnitude with the increase of side-chain length in anions. The results of energy decomposition analysis (EDA) show that the interaction of these anions with [emim]+ cation is electrostatic in the nature and the side chain length in the anions has an important effect on the contribution of ΔEelect term. The H-bonds in the most stable ion pairs occur between fluorine atoms of anion and hydrogen atoms of methyl, ethyl groups and the hydrogen atom on the imidazolium ring (C2-H). These H-bonds were also considered by quantum theory of atoms in molecules (QTAIM)
  6. Keywords:
  7. Alkyl-trifluoroborate ; Cation-anion interaction ; Ionic liquids ; NBO analysis ; QTAIM analysis
  8. Source: Journal of Fluorine Chemistry ; Volume 153 , September , 2013 , Pages 96-100 ; 00221139 (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S0022113913001887