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

研究成果: Article査読

7 被引用数 (Scopus)


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.

ジャーナルJournal of Molecular Liquids
出版ステータスPublished - 2014 12

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 原子分子物理学および光学
  • 凝縮系物理学
  • 分光学
  • 物理化学および理論化学
  • 材料化学


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