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Title: Interaction between ionic liquid cation and water: Infrared predissociation study of [bmim]+·(H2O)n clusters

Abstract

The infrared predissociation spectra of [bmim]+·(H2O)n, n = 1–8, in the 2800–3800 cm–1 region are presented and analyzed with the help of electronic structure calculations. The results show that the water molecules solvate [bmim]+ by predominately interacting with the imidazolium C2–H moiety for the small n = 1 and 2 clusters. This is characterized by a redshifted and relatively intense C2–H stretch. For n ≥ 4 clusters, hydrogen-bond interactions between the water molecules drive the formation of ring isomers which interact on top of the imidazolium ring without any direct interaction with the C2–H. The water arrangement in [bmim]+·(H2O)n is similar to the low energy isomers of neutral water clusters up to the n = 6 cluster. This is not the case for the n = 8 cluster, which has the imidazolium ring disrupting the otherwise preferred cubic water structure. Here, the evolution of the solvation network around [bmim]+ illustrates the competing [bmim]+–water and water–water interactions.

Authors:
 [1];  [1];  [1];  [1]
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  1. Univ. of Wisconsin, Madison, WI (United States)
Publication Date:
Research Org.:
Univ. of Wisconsin, Madison, WI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1358403
Grant/Contract Number:  
SC0010326
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 18; Journal Issue: 28; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Voss, Jonathan M., Marsh, Brett M., Zhou, Jia, and Garand, Etienne. Interaction between ionic liquid cation and water: Infrared predissociation study of [bmim]+·(H2O)n clusters. United States: N. p., 2016. Web. doi:10.1039/c6cp02730j.
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Voss, Jonathan M., Marsh, Brett M., Zhou, Jia, & Garand, Etienne. Interaction between ionic liquid cation and water: Infrared predissociation study of [bmim]+·(H2O)n clusters. United States. https://doi.org/10.1039/c6cp02730j
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Voss, Jonathan M., Marsh, Brett M., Zhou, Jia, and Garand, Etienne. Wed . "Interaction between ionic liquid cation and water: Infrared predissociation study of [bmim]+·(H2O)n clusters". United States. https://doi.org/10.1039/c6cp02730j. https://www.osti.gov/servlets/purl/1358403.
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@article{osti_1358403,
title = {Interaction between ionic liquid cation and water: Infrared predissociation study of [bmim]+·(H2O)n clusters},
author = {Voss, Jonathan M. and Marsh, Brett M. and Zhou, Jia and Garand, Etienne},
abstractNote = {The infrared predissociation spectra of [bmim]+·(H2O)n, n = 1–8, in the 2800–3800 cm–1 region are presented and analyzed with the help of electronic structure calculations. The results show that the water molecules solvate [bmim]+ by predominately interacting with the imidazolium C2–H moiety for the small n = 1 and 2 clusters. This is characterized by a redshifted and relatively intense C2–H stretch. For n ≥ 4 clusters, hydrogen-bond interactions between the water molecules drive the formation of ring isomers which interact on top of the imidazolium ring without any direct interaction with the C2–H. The water arrangement in [bmim]+·(H2O)n is similar to the low energy isomers of neutral water clusters up to the n = 6 cluster. This is not the case for the n = 8 cluster, which has the imidazolium ring disrupting the otherwise preferred cubic water structure. Here, the evolution of the solvation network around [bmim]+ illustrates the competing [bmim]+–water and water–water interactions.},
doi = {10.1039/c6cp02730j},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 28,
volume = 18,
place = {United States},
year = {Wed Jun 29 00:00:00 EDT 2016},
month = {Wed Jun 29 00:00:00 EDT 2016}
}
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https://doi.org/10.1039/c6cp02730j
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Works referenced in this record:

Interaction of Water with the Model Ionic Liquid [bmim][BF 4 ]: Molecular Dynamics Simulations and Comparison with NMR Data
journal, July 2008

  • Moreno, Margherita; Castiglione, Franca; Mele, Andrea
  • The Journal of Physical Chemistry B, Vol. 112, Issue 26
  • DOI: 10.1021/jp800383g

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2
journal, May 2011

  • Hallett, Jason P.; Welton, Tom
  • Chemical Reviews, Vol. 111, Issue 5
  • DOI: 10.1021/cr1003248

Photoelectron Spectrum of Isolated Ion-Pairs in Ionic Liquid Vapor
journal, May 2007

  • Strasser, Daniel; Goulay, Fabien; Kelkar, Manish S.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 17
  • DOI: 10.1021/jp071323l

Understanding Ionic Liquids at the Molecular Level: Facts, Problems, and Controversies
journal, January 2008

Helium Nanodroplet Isolation and Infrared Spectroscopy of the Isolated Ion-Pair 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
journal, September 2013

  • Obi, Emmanuel I.; Leavitt, Christopher M.; Raston, Paul L.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 37
  • DOI: 10.1021/jp4078322

Evaporatively cooled M+(H2O)Ar cluster ions: Infrared spectroscopy and internal energy simulations
journal, August 2004

  • Vaden, Timothy D.; Weinheimer, Corey J.; Lisy, James M.
  • The Journal of Chemical Physics, Vol. 121, Issue 7
  • DOI: 10.1063/1.1774157

Performance of dispersion-corrected density functional theory for the interactions in ionic liquids
journal, January 2012

  • Grimme, Stefan; Hujo, Waldemar; Kirchner, Barbara
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 14
  • DOI: 10.1039/c2cp24096c

Vibrational predissociation spectra and dynamics of small molecular clusters of H2O and HF
journal, January 1982

  • Vernon, Matthew F.; Lisy, James M.; Krajnovich, Douglas J.
  • Faraday Discussions of the Chemical Society, Vol. 73
  • DOI: 10.1039/dc9827300387

The potential role of hydrogen bonding in aprotic and protic ionic liquids
journal, January 2009

  • Fumino, Koichi; Wulf, Alexander; Ludwig, Ralf
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 39
  • DOI: 10.1039/b905634c

Water: From Clusters to the Bulk
journal, May 2001

Water sorption in ionic liquids: kinetics, mechanisms and hydrophilicity
journal, January 2012

  • Cao, Yuanyuan; Chen, Yu; Sun, Xiaofu
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 35
  • DOI: 10.1039/c2cp41798g

Crystal Structure of 1-Butyl-3-methylimidazolium Chloride. A Clue to the Elucidation of the Ionic Liquid Structure
journal, August 2003

  • Saha, Satyen; Hayashi, Satoshi; Kobayashi, Akiko
  • Chemistry Letters, Vol. 32, Issue 8
  • DOI: 10.1246/cl.2003.740

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
journal, April 2009

  • Bates, Desiree M.; Tschumper, Gregory S.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 15
  • DOI: 10.1021/jp8105919

Nature of Hydrogen Bonding in Charged Hydrogen-Bonded Complexes and Imidazolium-Based Ionic Liquids
journal, December 2011

  • Izgorodina, Ekaterina I.; MacFarlane, Douglas R.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 49
  • DOI: 10.1021/jp208150b

Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies
journal, October 1998

  • Kim, Jongseob; Kim, Kwang S.
  • The Journal of Chemical Physics, Vol. 109, Issue 14
  • DOI: 10.1063/1.477211

Assessment of Kohn–Sham density functional theory and Møller–Plesset perturbation theory for ionic liquids
journal, January 2013

  • Zahn, Stefan; MacFarlane, Douglas R.; Izgorodina, Ekaterina I.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 32
  • DOI: 10.1039/c3cp51682b

Mutual Solubilities of Water and Hydrophobic Ionic Liquids
journal, November 2007

  • Freire, Mara G.; Neves, Catarina M. S. S.; Carvalho, Pedro J.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 45
  • DOI: 10.1021/jp076271e

Raman and Infrared Spectra and ab Initio Calculations of C 2 - 4 MIM Imidazolium Hexafluorophosphate Ionic Liquids
journal, September 2004

  • Talaty, Erach R.; Raja, Sidhartha; Storhaug, Vincent J.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 35
  • DOI: 10.1021/jp040199s

IR and UV Spectroscopy of Vapor-Phase Jet-Cooled Ionic Liquid [emim] + [Tf 2 N] − : Ion Pair Structure and Photodissociation Dynamics
journal, November 2013

  • Cooper, Russell; Zolot, Alexander M.; Boatz, Jerry A.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 47
  • DOI: 10.1021/jp409670n

Ionic liquids from the bottom up: Local assembly motifs in [EMIM][BF 4 ] through cryogenic ion spectroscopy
journal, December 2013

  • Johnson, Christopher J.; Fournier, Joseph A.; Wolke, Conrad T.
  • The Journal of Chemical Physics, Vol. 139, Issue 22
  • DOI: 10.1063/1.4838475

A dual cryogenic ion trap spectrometer for the formation and characterization of solvated ionic clusters
journal, November 2015

  • Marsh, Brett M.; Voss, Jonathan M.; Garand, Etienne
  • The Journal of Chemical Physics, Vol. 143, Issue 20
  • DOI: 10.1063/1.4936360

Vibrational spectra of imidazolium tetrafluoroborate ionic liquids
journal, February 2006

Ionic liquid/water mixtures: from hostility to conciliation
journal, January 2012

  • Kohno, Yuki; Ohno, Hiroyuki
  • Chemical Communications, Vol. 48, Issue 57
  • DOI: 10.1039/c2cc31638b

Probing Electron Density of H-Bonding between Cation−Anion of Imidazolium-Based Ionic Liquids with Different Anions by Vibrational Spectroscopy
journal, March 2010

  • Gao, Yan; Zhang, Liqun; Wang, Yong
  • The Journal of Physical Chemistry B, Vol. 114, Issue 8
  • DOI: 10.1021/jp910528m

Solvation of molecular cosolvents and inorganic salts in ionic liquids: A review of molecular dynamics simulations
journal, October 2015

Theoretical analysis of the hydrogen bond of imidazolium C2–H with anions
journal, January 2007

  • Tsuzuki, Seiji; Tokuda, Hiroyuki; Mikami, Masuhiro
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 34
  • DOI: 10.1039/b707419k

Structures of Thermal, Mass-Selected Water Clusters Probed with Hydrophobic Ion Tags and Infrared Photodissociation Spectroscopy
journal, March 2009

  • Prell, James S.; Williams, Evan R.
  • Journal of the American Chemical Society, Vol. 131, Issue 11
  • DOI: 10.1021/ja809414a

UV laser spectroscopy of mass-selected ionic liquid building blocks in the gas-phase
journal, August 2015

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
journal, November 2011

  • Temelso, Berhane; Archer, Kaye A.; Shields, George C.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 43
  • DOI: 10.1021/jp2069489

Resonant ion‐dip infrared spectroscopy of benzene–H 2 O and benzene–HOD
journal, July 1995

  • Pribble, R. Nathaniel; Garrett, Aaron W.; Haber, Kenneth
  • The Journal of Chemical Physics, Vol. 103, Issue 2
  • DOI: 10.1063/1.470139

Infrared spectroscopy of the Li+(H2O)Ar complex: the role of internal energy and its dependence on ion preparation
journal, January 2006

  • Vaden, Timothy D.; Lisy, James M.; Carnegie, Prosser D.
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 26
  • DOI: 10.1039/b605442k

Accurate Coulomb-fitting basis sets for H to Rn
journal, January 2006

  • Weigend, Florian
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 9
  • DOI: 10.1039/b515623h

Thermal effect on C–H stretching vibrations of the imidazolium ring in ionic liquids
journal, January 2007

  • Yokozeki, A.; Kasprzak, Daniel J.; Shiflett, Mark B.
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 36
  • DOI: 10.1039/b706497g

Isomer-Specific Spectroscopy of Benzene–(H 2 O) n , n = 6,7: Benzene’s Role in Reshaping Water’s Three-Dimensional Networks
journal, May 2015

  • Tabor, Daniel P.; Kusaka, Ryoji; Walsh, Patrick S.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 10
  • DOI: 10.1021/acs.jpclett.5b00786

Structure and Nanostructure in Ionic Liquids
journal, June 2015

  • Hayes, Robert; Warr, Gregory G.; Atkin, Rob
  • Chemical Reviews, Vol. 115, Issue 13
  • DOI: 10.1021/cr500411q

Local Mode Approach to OH Stretch Spectra of Benzene–(H 2 O) n Clusters, n = 2–7
journal, August 2015

  • Tabor, Daniel P.; Kusaka, Ryoji; Walsh, Patrick S.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 38
  • DOI: 10.1021/acs.jpca.5b06954

The Structure of a Room-Temperature Ionic Liquid with and without Trace Amounts of Water: The Role of CH⋅⋅⋅O and CH⋅⋅⋅F Interactions in 1-n-Butyl-3-Methylimidazolium Tetrafluoroborate
journal, September 2003

  • Mele, Andrea; Tran, Chieu D.; De Paoli Lacerda, Silvia H.
  • Angewandte Chemie International Edition, Vol. 42, Issue 36
  • DOI: 10.1002/anie.200351783

Hydrogen Bonding Behaviors of Binary Systems Containing the Ionic Liquid 1-Butyl-3-methylimidazolium Trifluoroacetate and Water/Methanol
journal, September 2011

  • Zhang, Qing-Guo; Wang, Nan-Nan; Wang, Shuang-Long
  • The Journal of Physical Chemistry B, Vol. 115, Issue 38
  • DOI: 10.1021/jp204305g
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