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Title: Time-resolved molecular dynamics of single and double hydrogen migration in ethanol

Abstract

Being the lightest, most mobile atom that exists, hydrogen plays an important role in the chemistry of hydrocarbons, proteins and peptides and most biomolecules. Hydrogen can undergo transfer, exchange and migration processes, having considerable impact on the chemical behavior of these molecules. Although much has been learned about reaction dynamics involving one hydrogen atom, less is known about those processes where two or more hydrogen atoms participate. Here we show that single and double hydrogen migrations occurring in ethanol cations and dications take place within a few hundred fs to ps, using a 3D imaging and laser pump-probe technique. For double hydrogen migration, the hydrogens are not correlated, with the second hydrogen migration promoting the breakup of the C–O bond. The probability of double hydrogen migration is quite significant, suggesting that double hydrogen migration plays a more important role than generally assumed. The conclusions are supported by state-of-the-art molecular dynamics calculations.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [1];  [1];  [1];  [1]; ORCiD logo [1];  [1];  [1];  [1];  [3]; ORCiD logo [4];  [1]
  1. Univ. of Connecticut, Storrs, CT (United States)
  2. Universidad Autónoma de Madrid (Spain)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  4. Universidad Autónoma de Madrid (Spain); Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nano), Madrid (Spain); Donostia International Physics Center (DIPC), Donostia-San Sebastián (Spain)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1546973
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 10; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 08 HYDROGEN

Citation Formats

Kling, Nora G., Díaz-Tendero, S., Obaid, R., Disla, M. R., Xiong, H., Sundberg, M., Khosravi, S. D., Davino, M., Drach, P., Carroll, A. M., Osipov, T., Martín, F., and Berrah, N. Time-resolved molecular dynamics of single and double hydrogen migration in ethanol. United States: N. p., 2019. Web. doi:10.1038/s41467-019-10571-9.
Kling, Nora G., Díaz-Tendero, S., Obaid, R., Disla, M. R., Xiong, H., Sundberg, M., Khosravi, S. D., Davino, M., Drach, P., Carroll, A. M., Osipov, T., Martín, F., & Berrah, N. Time-resolved molecular dynamics of single and double hydrogen migration in ethanol. United States. doi:10.1038/s41467-019-10571-9.
Kling, Nora G., Díaz-Tendero, S., Obaid, R., Disla, M. R., Xiong, H., Sundberg, M., Khosravi, S. D., Davino, M., Drach, P., Carroll, A. M., Osipov, T., Martín, F., and Berrah, N. Thu . "Time-resolved molecular dynamics of single and double hydrogen migration in ethanol". United States. doi:10.1038/s41467-019-10571-9. https://www.osti.gov/servlets/purl/1546973.
@article{osti_1546973,
title = {Time-resolved molecular dynamics of single and double hydrogen migration in ethanol},
author = {Kling, Nora G. and Díaz-Tendero, S. and Obaid, R. and Disla, M. R. and Xiong, H. and Sundberg, M. and Khosravi, S. D. and Davino, M. and Drach, P. and Carroll, A. M. and Osipov, T. and Martín, F. and Berrah, N.},
abstractNote = {Being the lightest, most mobile atom that exists, hydrogen plays an important role in the chemistry of hydrocarbons, proteins and peptides and most biomolecules. Hydrogen can undergo transfer, exchange and migration processes, having considerable impact on the chemical behavior of these molecules. Although much has been learned about reaction dynamics involving one hydrogen atom, less is known about those processes where two or more hydrogen atoms participate. Here we show that single and double hydrogen migrations occurring in ethanol cations and dications take place within a few hundred fs to ps, using a 3D imaging and laser pump-probe technique. For double hydrogen migration, the hydrogens are not correlated, with the second hydrogen migration promoting the breakup of the C–O bond. The probability of double hydrogen migration is quite significant, suggesting that double hydrogen migration plays a more important role than generally assumed. The conclusions are supported by state-of-the-art molecular dynamics calculations.},
doi = {10.1038/s41467-019-10571-9},
journal = {Nature Communications},
number = 1,
volume = 10,
place = {United States},
year = {2019},
month = {6}
}

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Works referenced in this record:

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Determination of Energy-Transfer Distributions in Ionizing Ion-Molecule Collisions
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Hydrogen scrambling in ethane induced by intense laser fields: Statistical analysis of coincidence events
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Hydrogen migration in methanol studied under asymmetric fs laser irradiation
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Infrared Photoactivation Reduces Peptide Folding and Hydrogen-Atom Migration following ETD Tandem Mass Spectrometry
journal, October 2009

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Observation of the Hydrogen Migration in the Cation-Induced Fragmentation of the Pyridine Molecules
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    Works referencing / citing this record:

    Infrared Photoactivation Reduces Peptide Folding and Hydrogen-Atom Migration following ETD Tandem Mass Spectrometry
    journal, October 2009

    • Ledvina, Aaron R.; McAlister, Graeme C.; Gardner, Myles W.
    • Angewandte Chemie International Edition, Vol. 48, Issue 45
    • DOI: 10.1002/anie.200903557

    A Multicoincidence Study of Fragmentation Dynamics in Collision of γ-Aminobutyric Acid with Low-Energy Ions
    journal, June 2012

    • Capron, Michael; Díaz-Tendero, Sergio; Maclot, Sylvain
    • Chemistry - A European Journal, Vol. 18, Issue 30
    • DOI: 10.1002/chem.201103922

    Formation of H 3 O + from alcohols and ethers induced by intense laser fields
    journal, March 2010

    • Shirota, Tatsuro; Mano, Narutoshi; Tsuge, Masashi
    • Rapid Communications in Mass Spectrometry, Vol. 24, Issue 5
    • DOI: 10.1002/rcm.4438

    Ultrafast hydrogen migration in allene in intense laser fields: Evidence of two-body Coulomb explosion
    journal, February 2009


    Formation of H3O+ from ethanol clusters induced by intense femtosecond laser fields
    journal, April 2010


    Hydrogen migration in methanol studied under asymmetric fs laser irradiation
    journal, June 2014


    Wave packet bifurcation in ultrafast hydrogen migration in CH3OH+ by pump-probe coincidence momentum imaging with few-cycle laser pulses
    journal, March 2015


    Hydrogen migration in acetonitrile in intense laser fields in competition with two-body Coulomb explosion
    journal, December 2004

    • Hishikawa, Akiyoshi; Hasegawa, Hirokazu; Yamanouchi, Kaoru
    • Journal of Electron Spectroscopy and Related Phenomena, Vol. 141, Issue 2-3
    • DOI: 10.1016/j.elspec.2004.06.009

    A review on reforming bio-ethanol for hydrogen production
    journal, October 2007


    Hydrogen Atom Scrambling in Selectively Labeled Anionic Peptides Upon Collisional Activation by MALDI Tandem Time-of-Flight Mass Spectrometry
    journal, December 2008

    • Bache, N.; Rand, K.; Roepstorff, P.
    • Journal of the American Society for Mass Spectrometry, Vol. 19, Issue 12
    • DOI: 10.1016/j.jasms.2008.05.021

    The structures, conversions and fragmentations of C2H6O2+ isomers: An ab initio study
    journal, October 2006


    Observation of the Hydrogen Migration in the Cation-Induced Fragmentation of the Pyridine Molecules
    journal, February 2016

    • Wasowicz, Tomasz J.; Pranszke, Bogusław
    • The Journal of Physical Chemistry A, Vol. 120, Issue 7
    • DOI: 10.1021/acs.jpca.5b11298

    An intramolecular model for the enzymic insertion of coenzyme B12 into unactivated carbon-hydrogen bonds
    journal, March 1976

    • Breslow, Ronald; Khanna, Pyare L.
    • Journal of the American Chemical Society, Vol. 98, Issue 5
    • DOI: 10.1021/ja00421a060

    Electron Capture Dissociation Proceeds with a Low Degree of Intramolecular Migration of Peptide Amide Hydrogens
    journal, January 2008

    • Rand, Kasper D.; Adams, Christopher M.; Zubarev, Roman A.
    • Journal of the American Chemical Society, Vol. 130, Issue 4
    • DOI: 10.1021/ja076448i

    Influence of Peptide Composition, Gas-Phase Basicity, and Chemical Modification on Fragmentation Efficiency:  Evidence for the Mobile Proton Model
    journal, January 1996

    • Dongré, Ashok R.; Jones, Jennifer L.; Somogyi, Árpád
    • Journal of the American Chemical Society, Vol. 118, Issue 35
    • DOI: 10.1021/ja9542193

    Femtochemistry:  Atomic-Scale Dynamics of the Chemical Bond
    journal, June 2000

    • Zewail, Ahmed H.
    • The Journal of Physical Chemistry A, Vol. 104, Issue 24
    • DOI: 10.1021/jp001460h

    Fragmentation Dynamics of Doubly Charged Methionine in the Gas Phase
    journal, February 2014

    • Ha, Dang Trinh; Wang, Y.; Alcamí, M.
    • The Journal of Physical Chemistry A, Vol. 118, Issue 8
    • DOI: 10.1021/jp4113238

    Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors
    journal, May 2010

    • Sharma, Sandeep; Raman, Sumathy; Green, William H.
    • The Journal of Physical Chemistry A, Vol. 114, Issue 18
    • DOI: 10.1021/jp9098792

    Dynamics of Glycine Dications in the Gas Phase: Ultrafast Intramolecular Hydrogen Migration versus Coulomb Repulsion
    journal, November 2013

    • Maclot, Sylvain; Piekarski, Dariusz Grzegorz; Domaracka, Alicja
    • The Journal of Physical Chemistry Letters, Vol. 4, Issue 22
    • DOI: 10.1021/jz4020234

    Tabletop imaging of structural evolutions in chemical reactions demonstrated for the acetylene cation
    journal, July 2014

    • Ibrahim, Heide; Wales, Benji; Beaulieu, Samuel
    • Nature Communications, Vol. 5, Issue 1
    • DOI: 10.1038/ncomms5422

    Ultrafast isomerization initiated by X-ray core ionization
    journal, September 2015

    • Liekhus-Schmaltz, Chelsea E.; Tenney, Ian; Osipov, Timur
    • Nature Communications, Vol. 6, Issue 1
    • DOI: 10.1038/ncomms9199

    Mechanisms and time-resolved dynamics for trihydrogen cation (H3 +) formation from organic molecules in strong laser fields
    journal, July 2017


    Two-body Coulomb explosion in methylacetylene in intense laser fields: double proton migration and proton/deuteron exchange
    journal, January 2012

    • Okino, Tomoya; Watanabe, Anri; Xu, Huailiang
    • Physical Chemistry Chemical Physics, Vol. 14, Issue 12
    • DOI: 10.1039/c2cp23880b

    Intramolecular hydrogen atom migration along the backbone of cationic and neutral radical tripeptides and subsequent radical-induced dissociations
    journal, January 2012

    • Zhao, Junfang; Song, Tao; Xu, Minjie
    • Physical Chemistry Chemical Physics, Vol. 14, Issue 24
    • DOI: 10.1039/c2cp40708f

    Formation of fragment ions (H+, H3+, CH3+) from ethane in intense femtosecond laser fields – from understanding to control
    journal, January 2013

    • Schirmel, Nora; Reusch, Nicola; Horsch, Philipp
    • Faraday Discussions, Vol. 163
    • DOI: 10.1039/c3fd20152j

    Unusual hydroxyl migration in the fragmentation of β-alanine dication in the gas phase
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    • Piekarski, Dariusz Grzegorz; Delaunay, Rudy; Maclot, Sylvain
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    Production of doubly-charged highly reactive species from the long-chain amino acid GABA initiated by Ar 9+ ionization
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    • Physical Chemistry Chemical Physics, Vol. 19, Issue 30
    • DOI: 10.1039/c7cp00903h

    Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals
    journal, June 2001

    • Schlegel, H. Bernhard; Millam, John M.; Iyengar, Srinivasan S.
    • The Journal of Chemical Physics, Vol. 114, Issue 22
    • DOI: 10.1063/1.1372182

    Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions
    journal, January 2001

    • Iyengar, Srinivasan S.; Schlegel, H. Bernhard; Millam, John M.
    • The Journal of Chemical Physics, Vol. 115, Issue 22
    • DOI: 10.1063/1.1416876

    Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics
    journal, November 2002

    • Schlegel, H. Bernhard; Iyengar, Srinivasan S.; Li, Xiaosong
    • The Journal of Chemical Physics, Vol. 117, Issue 19
    • DOI: 10.1063/1.1514582

    Hydrogen Atom Scrambling in Ion‐Molecule Reactions of Methane and Ethylene
    journal, May 1972

    • Huntress, Wesley T.
    • The Journal of Chemical Physics, Vol. 56, Issue 10
    • DOI: 10.1063/1.1676996

    Efficient ejection of H3+ from hydrocarbon molecules induced by ultrashort intense laser fields
    journal, September 2008

    • Hoshina, Kennosuke; Furukawa, Yusuke; Okino, Tomoya
    • The Journal of Chemical Physics, Vol. 129, Issue 10
    • DOI: 10.1063/1.2973588

    Strong fields induce ultrafast rearrangement of H atoms in H2O
    journal, June 2009

    • Rajgara, F. A.; Dharmadhikari, A. K.; Mathur, D.
    • The Journal of Chemical Physics, Vol. 130, Issue 23
    • DOI: 10.1063/1.3157234

    Hydrogen scrambling in ethane induced by intense laser fields: Statistical analysis of coincidence events
    journal, May 2012

    • Kanya, Reika; Kudou, Tatsuya; Schirmel, Nora
    • The Journal of Chemical Physics, Vol. 136, Issue 20
    • DOI: 10.1063/1.4720503

    CXII. On the analysis of τ-meson data and the nature of the τ-meson
    journal, October 1953

    • Dalitz, R. H.
    • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 44, Issue 357
    • DOI: 10.1080/14786441008520365

    Rapid formation of H + 3 from ammonia and methane following 4 MeV proton impact
    journal, April 2009

    • Jochim, Bethany; Lueking, Amy; Doshier, Laura
    • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 42, Issue 9
    • DOI: 10.1088/0953-4075/42/9/091002

    Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    journal, January 1988


    Steering Proton Migration in Hydrocarbons Using Intense Few-Cycle Laser Fields
    journal, May 2016


    Control of Electron Localization in Molecular Dissociation
    journal, April 2006


    Encoding of vinylidene isomerization in its anion photoelectron spectrum
    journal, October 2017

    • DeVine, Jessalyn A.; Weichman, Marissa L.; Laws, Benjamin
    • Science, Vol. 358, Issue 6361
    • DOI: 10.1126/science.aao1905

    Energetics and Mechanism of Hydronium ion Formation by Electron Impact
    journal, December 1963

    • Raalte, D. Van; Harrison, A. G.
    • Canadian Journal of Chemistry, Vol. 41, Issue 12
    • DOI: 10.1139/v63-455