Structure and dynamics of ionic liquids: Trimethylsilylpropyl-substituted cations and bis(sulfonyl)amide anions

Wu, Boning; Yamashita, Yuki; Endo, Takatsugu; Takahashi, Kenji; Castner, Edward W.

doi:10.1063/1.4972410

Title: Structure and dynamics of ionic liquids: Trimethylsilylpropyl-substituted cations and bis(sulfonyl)amide anions

Journal Article · Fri Dec 30 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4972410· OSTI ID:1351353

^[1]; Yamashita, Yuki ^[2]; Endo, Takatsugu ^[2]; Takahashi, Kenji ^[2]; Castner, Edward W. ^[1]

Rutgers Univ., Piscataway, NJ (United States)
Kanazawa Univ., (Japan). Inst. of Science and Engineering

Ionic liquids with cationic organosilicon groups have been shownto have a number of useful properties, including reduced viscosities relative to the homologous cations with hydrocarbon substituents on the cations. Herein, we report structural and dynamical properties of four ionic liquids having a trimethylsilylpropyl functional group, including 1-methyl-3-trimethylsilylpropylimidazolium (Si–C₃-mim⁺) cation paired with three anions: bis(fluorosulfonyl)imide (FSI ), bis(trifluoromethanesulfonyl)imide (NTf$${^–_2}$$), and bis(pentafluoroethanesulfonyl)imide (BETI ), as well as the analogous N-methyl-Ntrimethylsilylpropylpyrrolidinium (Si–C₃-pyrr⁺) cation paired with NTf$${^–_2}$$. This choice of ionic liquids permits us to systematically study how increasing the size and hydrophobicity of the anions affects the structural and transport properties of the liquid. Structure factors for the ionic liquids were measured using high energy X-ray diffraction and calculated from molecular dynamics simulations. The liquid structure factors reveal first sharp diffraction peaks (FSDPs) for each of the four ionic liquids studied. Interestingly, the domain size for Si–C₃-mim⁺/NTf$${^–_2}$$ indicated by the maxima for these peaks is larger than for the more polar ionic liquid with a similar chain length, 1-pentamethyldisiloxymethyl- 3-methyl-imidazolium bis(trifluoromethanesulfonyl)imide (SiOSi-mim⁺/NTf$${^–_2}$$. For the series of Si–C₃-mim⁺ ionic liquids, as the size of the anion increases, the position of FSDP indicates that the intermediate range order domains decrease in size, contrary to expectation. Diffusivities for the anions and cations are compared for a series of both hydrocarbon-substituted and siliconsubstituted cations. All of the anions show the same scaling with temperature, size, and viscosity, while the cations show two distinct trends—one for hydrocarbon-substituted cations and another for organosilicon-substituted cations, with the latter displaying increased friction.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: CHE-1362272; AC02-06CH11357

OSTI ID:: 1351353

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 24; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 21 works

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Imidazolium-based ionic liquid derivatives for application in electrochromic devices Šurca Vuk, A.; Jovanovski, V.; Pollet-Villard, A. Solar Energy Materials and Solar Cells, Vol. 92, Issue 2 https://doi.org/10.1016/j.solmat.2007.01.023	journal	February 2008
Using pulsed gradient spin echo NMR for chemical mixture analysis: How to obtain optimum results Antalek, Brian Concepts in Magnetic Resonance, Vol. 14, Issue 4 https://doi.org/10.1002/cmr.10026	journal	January 2002
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids Borodin, Oleg The Journal of Physical Chemistry B, Vol. 113, Issue 33 https://doi.org/10.1021/jp905220k	journal	August 2009
TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories Brehm, Martin; Kirchner, Barbara Journal of Chemical Information and Modeling, Vol. 51, Issue 8 https://doi.org/10.1021/ci200217w	journal	July 2011
Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide Anions Canongia Lopes, José N.; Pádua, Agílio A. H. The Journal of Physical Chemistry B, Vol. 108, Issue 43 https://doi.org/10.1021/jp0476545	journal	October 2004
Intermolecular Interactions and Dynamics of Room Temperature Ionic Liquids That Have Silyl- and Siloxy-Substituted Imidazolium Cations ^† Shirota, Hideaki; Wishart, James F.; Castner, Edward W. The Journal of Physical Chemistry B, Vol. 111, Issue 18 https://doi.org/10.1021/jp067126o	journal	May 2007

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Microstructures and dynamics of tetraalkylphosphonium chloride ionic liquids Wang, Yong-Lei; Li, Bin; Sarman, Sten The Journal of Chemical Physics, Vol. 147, Issue 22 https://doi.org/10.1063/1.4995003	journal	December 2017
Structural analysis of zwitterionic liquids vs. homologous ionic liquids Wu, Boning; Kuroda, Kosuke; Takahashi, Kenji The Journal of Chemical Physics, Vol. 148, Issue 19 https://doi.org/10.1063/1.5010983	journal	January 2018
NMR relaxometric probing of ionic liquid dynamics and diffusion under mesoscopic confinement within bacterial cellulose ionogels Smith, Chip J.; Gehrke, Sascha; Hollóczki, Oldamur The Journal of Chemical Physics, Vol. 148, Issue 19 https://doi.org/10.1063/1.5016337	journal	May 2018
Microscopic Structural and Dynamic Features in Triphilic Room Temperature Ionic Liquids Lo Celso, Fabrizio; Appetecchi, Giovanni B.; Simonetti, Elisabetta Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00285	journal	May 2019
Microstructures and Dynamics of Tetraalkylphosphonium Chloride Ionic Liquids Wang, Yong-Lei; Li, Bin; Sarman, Sten arXiv https://doi.org/10.48550/arxiv.1709.00818	text	January 2017

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