Theoretical evaluation on solubility of synthesized task specific ionic liquids in water

Surya V.J. Yuvaraj, Oleg S. Subbotin, Rodion V. Belosludov, Vladimir R. Belosludov, Kiyoshi Kanie, Kenji Funaki, Atsushi Muramatsu, Takashi Nakamura, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

Task specific ionic liquids (TSILs) are synthesized and utilized for extraction of different metal atoms from their complexes. Since physico-chemical properties of ionic liquids (ILs) are modified by water (H2O) molecules, less hydrophilic ILs are suitable for the liquid-liquid metal extraction process. Recently, we have synthesized amino acid functionalized imidazolium based TSILs for extraction of rare earth metals. The synthesized ILs have a common functionalized cation [C20H28N3O3]+ and different anions namely, bromide-[Br]- and bis(trifluoromethylsulfonyl)imide-[NTF2]-. In this study, various first principles (Hatree-Fock and density functional theory) and molecular mechanics calculations are done to understand intermolecular interactions between H2O and the synthesized TSILs. The results of gas phase cluster calculations project the difference in solubility of these two TSILs in H2O.

Original languageEnglish
Pages (from-to)232-237
Number of pages6
JournalJournal of Molecular Liquids
Volume200
Issue numberPB
DOIs
Publication statusPublished - 2014 Dec

Keywords

  • Anions
  • First principles method
  • Molecular mechanics
  • Quantum chemistry
  • Solubility
  • Task specific ionic liquids

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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