Dry Excess Electrons in Room-Temperature Ionic Liquids

Margulis, Claudio J.; Annapureddy, Harsha V. R.; De Biase, Pablo M.; Coker, David; Kohanoff, Jorge; Del Pópolo, Mario G.

doi:10.1021/ja203412v

Title: Dry Excess Electrons in Room-Temperature Ionic Liquids

Authors:

Margulis, Claudio J. ^[1]; Annapureddy, Harsha V. R. ^[1]; De Biase, Pablo M. ^[1]; Coker, David ^[2]; Kohanoff, Jorge ^[3]; Del Pópolo, Mario G. ^[3]

Department of Chemistry, University of Iowa, Iowa City, Iowa 52241, United States
Department of Physics, University College Dublin, Dublin 4, Ireland, Department of Chemistry, Boston University, Boston, Massachusetts 02215, United States
Atomistic Simulation Centre, School of Mathematics and Physics, Queen’s University Belfast, Belfast BT7 1NN, U.K.

Publication Date:: Tue Nov 22 00:00:00 EST 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1123328

Resource Type:: Published Article

Journal Name:: Journal of the American Chemical Society

Additional Journal Information:: Journal Name: Journal of the American Chemical Society Journal Volume: 133 Journal Issue: 50; Journal ID: ISSN 0002-7863

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Margulis, Claudio J., Annapureddy, Harsha V. R., De Biase, Pablo M., Coker, David, Kohanoff, Jorge, and Del Pópolo, Mario G. Dry Excess Electrons in Room-Temperature Ionic Liquids.  United States: N. p., 2011. 
Web.  doi:10.1021/ja203412v.

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                    Margulis, Claudio J., Annapureddy, Harsha V. R., De Biase, Pablo M., Coker, David, Kohanoff, Jorge, & Del Pópolo, Mario G. Dry Excess Electrons in Room-Temperature Ionic Liquids.  United States.  https://doi.org/10.1021/ja203412v

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                    Margulis, Claudio J., Annapureddy, Harsha V. R., De Biase, Pablo M., Coker, David, Kohanoff, Jorge, and Del Pópolo, Mario G. Tue .  
"Dry Excess Electrons in Room-Temperature Ionic Liquids".  United States.  https://doi.org/10.1021/ja203412v.

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@article{osti_1123328,

  title        = {Dry Excess Electrons in Room-Temperature Ionic Liquids},

  author       = {Margulis, Claudio J. and Annapureddy, Harsha V. R. and De Biase, Pablo M. and Coker, David and Kohanoff, Jorge and Del Pópolo, Mario G.},

  abstractNote = {},

  doi          = {10.1021/ja203412v},

  journal      = {Journal of the American Chemical Society},

  number       = 50,

  volume       = 133,

  place        = {United States},

  year         = {Tue Nov 22 00:00:00 EST 2011},

  month        = {Tue Nov 22 00:00:00 EST 2011}

}

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Spectrum and Reactivity of the Solvated Electron in the Ionic Liquid Methyltributylammonium Bis(trifluoromethylsulfonyl)imide ^†
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Title: Dry Excess Electrons in Room-Temperature Ionic Liquids

Citation Formats

Deprotonation and Oligomerization in Photo-, Radiolytically, and Electrochemically Induced Redox Reactions in Hydrophobic Alkylalkylimidazolium Ionic Liquids journal, January 2010

States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration journal, January 2010

Electron Photodetachment from Iodide in Ionic Liquids through Charge-Transfer-to-Solvent Band Excitation † journal, May 2007

Radiation Induced Redox Reactions and Fragmentation of Constituent Ions in Ionic Liquids. 1. Anions journal, April 2011

Generalized Gradient Approximation Made Simple journal, October 1996

Radiation Chemistry of Ionic Liquids: Reactivity of Primary Species book, August 2003

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion: From an Interior to a Surface-Located Excess Electron via a Delocalized State journal, June 2008

A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods journal, January 2005

Influence of gamma irradiation on hydrophobic room-temperature ionic liquids [BuMeIm]PF6 and [BuMeIm](CF3SO2)2N journal, January 2006

Charge Trapping in Imidazolium Ionic Liquids journal, April 2009

Charge Localization in Stacked Radical Cation DNA Base Pairs and the Benzene Dimer Studied by Self-Interaction Corrected Density-Functional Theory journal, January 2007

Reactions of solvated electrons with imidazolium cations in ionic liquids journal, October 2008

The Radiation Chemistry of Ionic Liquids and its Implications for their Use in Nuclear Fuel Processing book, December 2009

Pulse Radiolysis Study of the Reactions of Hydrogen Atoms in the Ionic Liquid Methyltributylammonium Bis[(trifluoromethyl)sulfonyl]imide journal, October 2003

Resonance Raman Spectrum of the Solvated Electron in Methanol: Simulation within a Cluster Model journal, May 2006

Anion effect on radiochemical stability of room-temperature ionic liquids under gamma irradiation journal, January 2009

The Initial Stages of Radiation Damage in Ionic Liquids and Ionic Liquid-Based Extraction Systems journal, October 2007

Femtosecond UV Excitation in Imidazolium-Based Ionic Liquids journal, December 2008

On the Position of the Highest Occupied Molecular Orbital in Aqueous Solutions of Simple Ions journal, September 2005

Photo-detrapping of solvated electrons in an ionic liquid journal, December 2009

Synthesis, characterization and radiolytic properties of bis(oxalato)borate containing ionic liquids journal, December 2009

Electrochemical Aspects of Ionic Liquids book, April 2005

Ab initio molecular dynamics using hybrid density functionals journal, June 2008

Ionic Liquids: Novel Media for Characterization of Radical Ions journal, October 2001

Spectrum and Reactivity of the Solvated Electron in the Ionic Liquid Methyltributylammonium Bis(trifluoromethylsulfonyl)imide † journal, July 2003

Picosecond pulse radiolysis: Dynamics of solvated electrons in ionic liquid and geminate ion recombination in liquid alkanes journal, October 2008

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Stability of [MeBu 3 N][Tf 2 N] under gamma irradiation journal, January 2008

Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations journal, June 2009

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets journal, October 2009

Thermal versus electronic broadening in the density of states of liquid water journal, July 2003

Pulse radiolysis study of ion-species effects on the solvated electron in alkylammonium ionic liquids journal, December 2009

Ab Initio Molecular Dynamics Simulation of a Room Temperature Ionic Liquid journal, March 2005

Reaction Kinetics in Ionic Liquids as Studied by Pulse Radiolysis: Redox Reactions in the Solvents Methyltributylammonium Bis(trifluoromethylsulfonyl)imide and N -Butylpyridinium Tetrafluoroborate journal, April 2002

Reaction Kinetics in Ionic Liquids: Pulse Radiolysis Studies of 1-Butyl-3-methylimidazolium Salts journal, August 2001

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States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration
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Electron Photodetachment from Iodide in Ionic Liquids through Charge-Transfer-to-Solvent Band Excitation ^†
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Radiation Induced Redox Reactions and Fragmentation of Constituent Ions in Ionic Liquids. 1. Anions
journal, April 2011

Generalized Gradient Approximation Made Simple
journal, October 1996

Radiation Chemistry of Ionic Liquids: Reactivity of Primary Species
book, August 2003

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion: From an Interior to a Surface-Located Excess Electron via a Delocalized State
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A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods
journal, January 2005

Influence of gamma irradiation on hydrophobic room-temperature ionic liquids [BuMeIm]PF6 and [BuMeIm](CF3SO2)2N
journal, January 2006

Charge Trapping in Imidazolium Ionic Liquids
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Femtosecond UV Excitation in Imidazolium-Based Ionic Liquids
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Synthesis, characterization and radiolytic properties of bis(oxalato)borate containing ionic liquids
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Electrochemical Aspects of Ionic Liquids
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Ab initio molecular dynamics using hybrid density functionals
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Ionic Liquids: Novel Media for Characterization of Radical Ions
journal, October 2001

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Picosecond pulse radiolysis: Dynamics of solvated electrons in ionic liquid and geminate ion recombination in liquid alkanes
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Molar absorption coefficient and radiolytic yield of solvated electrons in diethylmethyl(2-methoxy)ammonium bis (trifluoromethanesulfonyl)imide ionic liquid
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Stability of [MeBu ₃ N][Tf ₂ N] under gamma irradiation
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Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations
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Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets
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Reaction Kinetics in Ionic Liquids as Studied by Pulse Radiolysis: Redox Reactions in the Solvents Methyltributylammonium Bis(trifluoromethylsulfonyl)imide and N -Butylpyridinium Tetrafluoroborate
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