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Title: Structural Analysis of Ionic Liquids With Symmetric and Asymmetric Fluorinated Anions

Abstract

Ionic liquids with relatively low viscosities and broad windows of electrochemical stability are often constructed by pairing asymmetric cations with bisfluorosulfonylimide (FSI-) or bistrifylimide (NTf$$-\atop{2}$$) anions. In this work, we systematically studied the structures of ILs with these anions and related perfluoro bis-sulfonylimide anions with asymmetry and/or longer chains: (fluorosulfonyl)( trifluoromethylsulfonyl)imide (BSI$$-\atop{0,1}$$), bis(pentafluoroethylsulfonyl)imide (BETI-), and (trifluoromethylsulfonyl)(nonafluorobutylsulfonyl)imide (BSI$$-\atop{1,4}$$) using high energy X-ray scattering and molecular dynamics (MD) simulations methods. 1- alkyl-3-methylimidazolium cations with short (ethyl, Im$$+\atop{2,1}$$) and longer (octyl, Im$$+\atop{1,8}$$) hydrocarbon chains were selected to examine how the sizes of nonpolar hydrocarbon and fluorous chains affect IL structures and properties. In comparison to these, we also computationally explored the structure of ionic liquids with anions having longer fluorinated tails.

Authors:
 [1];  [1];  [2];  [2];  [2];  [2];  [2];  [3]; ORCiD logo [4];  [1]
  1. Rutgers Univ., Piscataway, NJ (United States)
  2. City Univ. (CUNY), Bayside, NY (United States). Queensborough Community College
  3. Univ. of Iowa, Iowa City, IA (United States)
  4. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1557109
Alternate Identifier(s):
OSTI ID: 1558137
Report Number(s):
BNL-211966-2019-JAAM
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ionic liquids

Citation Formats

Zhao, Man, Wu, Boning, Lall-Ramnarine, Sharon I., Ramdihal, Jasodra D., Papacostas, Kristina A., Fernandez, Eddie D., Sumner, Rawlric A., Margulis, Claudio J., Wishart, James F., and Castner, Jr., Edward W. Structural Analysis of Ionic Liquids With Symmetric and Asymmetric Fluorinated Anions. United States: N. p., 2019. Web. https://doi.org/10.1063/1.5111643.
Zhao, Man, Wu, Boning, Lall-Ramnarine, Sharon I., Ramdihal, Jasodra D., Papacostas, Kristina A., Fernandez, Eddie D., Sumner, Rawlric A., Margulis, Claudio J., Wishart, James F., & Castner, Jr., Edward W. Structural Analysis of Ionic Liquids With Symmetric and Asymmetric Fluorinated Anions. United States. https://doi.org/10.1063/1.5111643
Zhao, Man, Wu, Boning, Lall-Ramnarine, Sharon I., Ramdihal, Jasodra D., Papacostas, Kristina A., Fernandez, Eddie D., Sumner, Rawlric A., Margulis, Claudio J., Wishart, James F., and Castner, Jr., Edward W. Thu . "Structural Analysis of Ionic Liquids With Symmetric and Asymmetric Fluorinated Anions". United States. https://doi.org/10.1063/1.5111643. https://www.osti.gov/servlets/purl/1557109.
@article{osti_1557109,
title = {Structural Analysis of Ionic Liquids With Symmetric and Asymmetric Fluorinated Anions},
author = {Zhao, Man and Wu, Boning and Lall-Ramnarine, Sharon I. and Ramdihal, Jasodra D. and Papacostas, Kristina A. and Fernandez, Eddie D. and Sumner, Rawlric A. and Margulis, Claudio J. and Wishart, James F. and Castner, Jr., Edward W.},
abstractNote = {Ionic liquids with relatively low viscosities and broad windows of electrochemical stability are often constructed by pairing asymmetric cations with bisfluorosulfonylimide (FSI-) or bistrifylimide (NTf$-\atop{2}$) anions. In this work, we systematically studied the structures of ILs with these anions and related perfluoro bis-sulfonylimide anions with asymmetry and/or longer chains: (fluorosulfonyl)( trifluoromethylsulfonyl)imide (BSI$-\atop{0,1}$), bis(pentafluoroethylsulfonyl)imide (BETI-), and (trifluoromethylsulfonyl)(nonafluorobutylsulfonyl)imide (BSI$-\atop{1,4}$) using high energy X-ray scattering and molecular dynamics (MD) simulations methods. 1- alkyl-3-methylimidazolium cations with short (ethyl, Im$+\atop{2,1}$) and longer (octyl, Im$+\atop{1,8}$) hydrocarbon chains were selected to examine how the sizes of nonpolar hydrocarbon and fluorous chains affect IL structures and properties. In comparison to these, we also computationally explored the structure of ionic liquids with anions having longer fluorinated tails.},
doi = {10.1063/1.5111643},
journal = {Journal of Chemical Physics},
number = 7,
volume = 151,
place = {United States},
year = {2019},
month = {8}
}

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  • DOI: 10.1080/08957959608201408

At the interface: solvation and designing ionic liquids
journal, January 2010

  • Hayes, Robert; Warr, Gregory G.; Atkin, Rob
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 8
  • DOI: 10.1039/b920393a

Modeling Ionic Liquids Using a Systematic All-Atom Force Field
journal, July 2004

  • Canongia Lopes, José N.; Deschamps, Johnny; Pádua, Agílio A. H.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 30
  • DOI: 10.1021/jp0476996

Task-Specific Ionic Liquids
journal, September 2004