Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy

Mandal, Aritra; Tokmakoff, Andrei

doi:10.1063/1.4935174

Title: Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy

Abstract

We employed ultrafast transient absorption and broadband 2DIR spectroscopy to study the vibrational dynamics of aqueous hydroxide solutions by exciting the O–H stretch vibrations of the strongly hydrogen-bonded hydroxide solvation shell water and probing the continuum absorption of the solvated ion between 1500 and 3800 cm^-1. We observe rapid vibrational relaxation processes on 150–250 fs time scales across the entire probed spectral region as well as slower vibrational dynamics on 1–2 ps time scales. Furthermore, the O–H stretch excitation loses its frequency memory in 180 fs, and vibrational energy exchange between bulk-like water vibrations and hydroxide-associated water vibrations occurs in ~200 fs. The fast dynamics in this system originate in strong nonlinear coupling between intra- and intermolecular vibrations and are explained in terms of non-adiabatic vibrational relaxation. These measurements indicate that the vibrational dynamics of the aqueous hydroxide complex are faster than the time scales reported for long-range transport of protons in aqueous hydroxide solutions.

Authors:

Mandal, Aritra ^[1]; Tokmakoff, Andrei ^[2]

Univ. of Chicago, IL (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Univ. of Chicago, IL (United States)

Publication Date:: Mon Nov 16 00:00:00 EST 2015

Research Org.:: Univ. of Chicago, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1469646

Alternate Identifier(s):: OSTI ID: 1226104

Grant/Contract Number:: SC0011456; SC0014305

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 143; Journal Issue: 19; 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

Citation Formats


                    Mandal, Aritra, and Tokmakoff, Andrei. Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4935174.

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                    Mandal, Aritra, & Tokmakoff, Andrei. Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy.  United States.  https://doi.org/10.1063/1.4935174

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                    Mandal, Aritra, and Tokmakoff, Andrei. Mon .  
"Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy".  United States.  https://doi.org/10.1063/1.4935174.  https://www.osti.gov/servlets/purl/1469646.

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@article{osti_1469646,

  title        = {Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy},

  author       = {Mandal, Aritra and Tokmakoff, Andrei},

  abstractNote = {We employed ultrafast transient absorption and broadband 2DIR spectroscopy to study the vibrational dynamics of aqueous hydroxide solutions by exciting the O–H stretch vibrations of the strongly hydrogen-bonded hydroxide solvation shell water and probing the continuum absorption of the solvated ion between 1500 and 3800 cm-1. We observe rapid vibrational relaxation processes on 150–250 fs time scales across the entire probed spectral region as well as slower vibrational dynamics on 1–2 ps time scales. Furthermore, the O–H stretch excitation loses its frequency memory in 180 fs, and vibrational energy exchange between bulk-like water vibrations and hydroxide-associated water vibrations occurs in ~200 fs. The fast dynamics in this system originate in strong nonlinear coupling between intra- and intermolecular vibrations and are explained in terms of non-adiabatic vibrational relaxation. These measurements indicate that the vibrational dynamics of the aqueous hydroxide complex are faster than the time scales reported for long-range transport of protons in aqueous hydroxide solutions.},

  doi          = {10.1063/1.4935174},

  journal      = {Journal of Chemical Physics},

  number       = 19,

  volume       = 143,

  place        = {United States},

  year         = {Mon Nov 16 00:00:00 EST 2015},

  month        = {Mon Nov 16 00:00:00 EST 2015}

}

Copy to clipboard

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Works referencing / citing this record:

Acetate ion and its interesting solvation shell structure and dynamics
journal, March 2018

Zhang, Xiaoliu; Kumar, Revati; Kuroda, Daniel G.
The Journal of Chemical Physics, Vol. 148, Issue 9
DOI: 10.1063/1.5019363

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Title: Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy

Abstract

Citation Formats

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions journal, July 2009

Molecular picture of hydroxide anion hydration in aqueous solutions studied by FT-IR ATR spectroscopy journal, May 2007

Proton Defect Solvation and Dynamics in Aqueous Acid and Base journal, October 2012

From The Cover: Hydration and mobility of HO-(aq) journal, April 2004

Origin of the 900 cm −1 broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids journal, March 2015

Generation of 45 femtosecond pulses at 3 μm with a KNbO3 optical parametric amplifier journal, November 2004

A multistate empirical valence bond model for solvation and transport simulations of OH− in aqueous solutions journal, January 2009

Ab Initio Molecular Dynamics Investigation of the Concentration Dependence of Charged Defect Transport in Basic Solutions via Calculation of the Infrared Spectrum † journal, August 2002

The hydration state of HO−(aq) journal, October 2003

A charged ring model for classical OH−(aq) simulations journal, July 2007

Raman spectrum of water: transverse and longitudinal acoustic modes below .apprxeq.300 cm-1 and optic modes above .apprxeq.300 cm-1 journal, March 1990

Water as an Active Constituent in Cell Biology journal, January 2008

Water vibrations have strongly mixed intra- and intermolecular character journal, September 2013

Local dynamics and structure of the solvated hydroxide ion in water journal, January 2010

Hydroxide Ion Hydration in Aqueous Solutions journal, April 2007

Very polarisable hydrogen bonds in solutions of bases having infra-red absorption continua journal, January 1973

Designing Advanced Alkaline Polymer Electrolytes for Fuel Cell Applications journal, October 2011

Local and Collective Reaction Coordinates in the Transport of the Aqueous Hydroxide Ion journal, April 2014

Two-dimensional infrared spectroscopy of isotope-diluted ice Ih journal, May 2011

Potential Function Model of Hydrogen Bonds. II journal, July 1957

Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen–Bonded Networks via Population Correlation Functions journal, October 2007

Ultrafast Vibrational Dynamics of Hydrogen Bonds in the Condensed Phase journal, April 2004

Ultrafast coherent nuclear motions of hydrogen bonded carboxylic acid dimers journal, February 2003

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution journal, June 2002

H+ and OH− ions in aqueous solutions vibrational spectra of hydrates journal, June 1979

Ultrafast Energy Equilibration in Hydrogen-Bonded Liquids journal, March 2001

Transport Properties of Hydroxide and Proton Conducting Membranes journal, April 2008

First-Principles Study of Aqueous Hydroxide Solutions journal, July 2002

Vibrational conical intersections in the water dimer journal, April 2013

Proton transfer through the water gossamer journal, July 2013

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton journal, April 2010

Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations journal, May 2007

Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water journal, July 1995

Ultrafast 2D-IR vibrational echo spectroscopy: a probe of molecular dynamics journal, October 2007

Solvation Structure and Mobility Mechanism of OH - : A Car−Parrinello Molecular Dynamics Investigation of Alkaline Solutions journal, November 2002

One‐Dimensional Model of the Hydrogen Bond journal, June 1955

Proton Transfer in Concentrated Aqueous Hydroxide Visualized Using Ultrafast Infrared Spectroscopy journal, April 2011

Multidimensional infrared spectroscopy of water. II. Hydrogen bond switching dynamics journal, November 2006

Collective vibrations of water-solvated hydroxide ions investigated with broadband 2DIR spectroscopy journal, May 2014

Energy Relaxation Dynamics of the Hydration Complex of Hydroxide journal, December 2011

Vibrational Multilevel Quantum Coherence due to Anharmonic Couplings in Intermolecular Hydrogen Bonds journal, November 2003

Dynamics of water molecules in an alkaline environment journal, November 2002

Structure and Dynamics of OH - (aq) journal, February 2006

Two-dimensional Fourier transform spectroscopy in the pump-probe geometry journal, January 2007

Three-dimensional infrared spectroscopy of isotope-diluted ice Ih journal, July 2013

Autoionization in Liquid Water journal, March 2001

Mechanism of hydroxide mobility journal, March 2000

Acetate ion and its interesting solvation shell structure and dynamics journal, March 2018

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions
journal, July 2009

Molecular picture of hydroxide anion hydration in aqueous solutions studied by FT-IR ATR spectroscopy
journal, May 2007

Proton Defect Solvation and Dynamics in Aqueous Acid and Base
journal, October 2012

From The Cover: Hydration and mobility of HO-(aq)
journal, April 2004

Origin of the 900 cm ⁻¹ broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids
journal, March 2015

Generation of 45 femtosecond pulses at 3 μm with a KNbO3 optical parametric amplifier
journal, November 2004

A multistate empirical valence bond model for solvation and transport simulations of OH− in aqueous solutions
journal, January 2009

Ab Initio Molecular Dynamics Investigation of the Concentration Dependence of Charged Defect Transport in Basic Solutions via Calculation of the Infrared Spectrum ^†
journal, August 2002

The hydration state of HO−(aq)
journal, October 2003

A charged ring model for classical OH−(aq) simulations
journal, July 2007

Raman spectrum of water: transverse and longitudinal acoustic modes below .apprxeq.300 cm-1 and optic modes above .apprxeq.300 cm-1
journal, March 1990

Water as an Active Constituent in Cell Biology
journal, January 2008

Water vibrations have strongly mixed intra- and intermolecular character
journal, September 2013

Local dynamics and structure of the solvated hydroxide ion in water
journal, January 2010

Hydroxide Ion Hydration in Aqueous Solutions
journal, April 2007

Very polarisable hydrogen bonds in solutions of bases having infra-red absorption continua
journal, January 1973

Designing Advanced Alkaline Polymer Electrolytes for Fuel Cell Applications
journal, October 2011

Local and Collective Reaction Coordinates in the Transport of the Aqueous Hydroxide Ion
journal, April 2014

Two-dimensional infrared spectroscopy of isotope-diluted ice Ih
journal, May 2011

Potential Function Model of Hydrogen Bonds. II
journal, July 1957

Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen–Bonded Networks via Population Correlation Functions
journal, October 2007

Ultrafast Vibrational Dynamics of Hydrogen Bonds in the Condensed Phase
journal, April 2004

Ultrafast coherent nuclear motions of hydrogen bonded carboxylic acid dimers
journal, February 2003

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
journal, June 2002

H+ and OH− ions in aqueous solutions vibrational spectra of hydrates
journal, June 1979

Ultrafast Energy Equilibration in Hydrogen-Bonded Liquids
journal, March 2001

Transport Properties of Hydroxide and Proton Conducting Membranes
journal, April 2008

First-Principles Study of Aqueous Hydroxide Solutions
journal, July 2002

Vibrational conical intersections in the water dimer
journal, April 2013

Proton transfer through the water gossamer
journal, July 2013

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
journal, April 2010

Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations
journal, May 2007

Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
journal, July 1995

Ultrafast 2D-IR vibrational echo spectroscopy: a probe of molecular dynamics
journal, October 2007

Solvation Structure and Mobility Mechanism of OH ^- : A Car−Parrinello Molecular Dynamics Investigation of Alkaline Solutions
journal, November 2002

One‐Dimensional Model of the Hydrogen Bond
journal, June 1955

Proton Transfer in Concentrated Aqueous Hydroxide Visualized Using Ultrafast Infrared Spectroscopy
journal, April 2011

Multidimensional infrared spectroscopy of water. II. Hydrogen bond switching dynamics
journal, November 2006

Collective vibrations of water-solvated hydroxide ions investigated with broadband 2DIR spectroscopy
journal, May 2014

Energy Relaxation Dynamics of the Hydration Complex of Hydroxide
journal, December 2011

Vibrational Multilevel Quantum Coherence due to Anharmonic Couplings in Intermolecular Hydrogen Bonds
journal, November 2003

Dynamics of water molecules in an alkaline environment
journal, November 2002

Structure and Dynamics of OH ^- (aq)
journal, February 2006

Two-dimensional Fourier transform spectroscopy in the pump-probe geometry
journal, January 2007

Three-dimensional infrared spectroscopy of isotope-diluted ice Ih
journal, July 2013

Autoionization in Liquid Water
journal, March 2001

Mechanism of hydroxide mobility
journal, March 2000

Acetate ion and its interesting solvation shell structure and dynamics
journal, March 2018