Ether-Functionalized Pyrrolidinium-Based Room Temperature Ionic Liquids: Physicochemical Properties, Molecular Dynamics, and the Lithium Ion Coordination Environment

Kazuki Yoshii, Takuya Uto, Takakazu Onishi, Daichi Kosuga, Naoki Tachikawa, Yasushi Katayama

Research output: Contribution to journalArticlepeer-review

Abstract

The physicochemical properties of room temperature ionic liquids (RTILs) consisting of bis(trifluoromethanesulfonyl)amide (TFSA) combined with 1-hexyl-1-methylpyrrolidinium (Pyr1,6+), 1-(butoxymethyl)-1-methylpyrrolidinium (Pyr1,1O4+), 1-(4-methoxybutyl)-1-methyl pyrrolidinium (Pyr1,4O1+), and 1-((2-methoxyethoxy)methyl)-1-methylpyrrolidinium (Pyr1,1O2O1+) were investigated using both experimental and computational approaches. Pyr1,1O2O1TFSA, which contains two ether oxygen atoms, showed the lowest viscosity, and the relationship between its physicochemical properties and the position and number of the ether oxygen atoms was discussed by a careful comparison with Pyr1,1O4TFSA and Pyr1,4O1TFSA. Ab initio calculations revealed the conformational flexibility of the side chain containing the ether oxygen atoms. In addition, molecular dynamics (MD) calculations suggested that the ion distributions have a significant impact on the transport properties. Furthermore, the coordination environments of the Li ions in the RTILs were evaluated using Raman spectroscopy, which was supported by MD calculations using 1000 ion pairs. The presented results will be valuable for the design of functionalized RTILs for various applications.

Original languageEnglish
Pages (from-to)1584-1594
Number of pages11
JournalChemPhysChem
Volume22
Issue number15
DOIs
Publication statusPublished - 2021 Aug 4

Keywords

  • Raman spectroscopy
  • ionic liquids
  • molecular dynamics
  • physicochemical properties
  • viscosity

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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