Resolving the Structural Debate for the Hydrated Excess Proton in Water

Calio, Paul B.; Li, Chenghan; Voth, Gregory A.

doi:10.1021/jacs.1c08552

Resolving the Structural Debate for the Hydrated Excess Proton in Water

Journal Article · Mon Nov 01 00:00:00 UTC 2021 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.1c08552· OSTI ID:1828440

^[1]; Li, Chenghan ^[1]; ^[1]

Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States

Not Available

View Journal Article

Research Organization:: Univ. of Chicago, IL (United States); University of Chicago, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0018648

OSTI ID:: 1828440

Alternate ID(s):: OSTI ID: 2338023
OSTI ID: 1829815
OSTI ID: 1865683

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 44 Vol. 143; ISSN 0002-7863

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (81)

Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Part I: ELEMENTARY PROCESSES Eigen, M. Angewandte Chemie International Edition in English, Vol. 3, Issue 1 https://doi.org/10.1002/anie.196400011	journal	January 1964
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations Marx, Dominik ChemPhysChem, Vol. 7, Issue 9 https://doi.org/10.1002/cphc.200600128	journal	September 2006
Simulation of Proton Transport in Proton Exchange Membranes with Reactive Molecular Dynamics Arntsen, C.; Savage, J.; Tse, Y. -L. S. Fuel Cells, Vol. 16, Issue 6 https://doi.org/10.1002/fuce.201600024	journal	April 2016
An Extended Empirical Valence Bond Model for Describing Proton Mobility in Water Vuilleumier, Rodolphe; Borgis, Daniel Israel Journal of Chemistry, Vol. 39, Issue 3-4 https://doi.org/10.1002/ijch.199900051	journal	January 1999
Accurate description of van der Waals complexes by density functional theory including empirical corrections Grimme, Stefan Journal of Computational Chemistry, Vol. 25, Issue 12 https://doi.org/10.1002/jcc.20078	journal	January 2004
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
The Grotthuss mechanism Agmon, Noam Chemical Physics Letters, Vol. 244, Issue 5-6 https://doi.org/10.1016/0009-2614(95)00905-J	journal	October 1995
Et tu, Grotthuss! and other unfinished stories Cukierman, Samuel Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1757, Issue 8 https://doi.org/10.1016/j.bbabio.2005.12.001	journal	August 2006
Chance and design—Proton transfer in water, channels and bioenergetic proteins Wraight, Colin A. Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1757, Issue 8 https://doi.org/10.1016/j.bbabio.2006.06.017	journal	August 2006
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
PLUMED: A portable plugin for free-energy calculations with molecular dynamics Bonomi, Massimiliano; Branduardi, Davide; Bussi, Giovanni Computer Physics Communications, Vol. 180, Issue 10 https://doi.org/10.1016/j.cpc.2009.05.011	journal	October 2009
PLUMED 2: New feathers for an old bird Tribello, Gareth A.; Bonomi, Massimiliano; Branduardi, Davide Computer Physics Communications, Vol. 185, Issue 2 https://doi.org/10.1016/j.cpc.2013.09.018	journal	February 2014
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics Wang, Han; Zhang, Linfeng; Han, Jiequn Computer Physics Communications, Vol. 228 https://doi.org/10.1016/j.cpc.2018.03.016	journal	July 2018
i-PI 2.0: A universal force engine for advanced molecular simulations Kapil, Venkat; Rossi, Mariana; Marsalek, Ondrej Computer Physics Communications, Vol. 236 https://doi.org/10.1016/j.cpc.2018.09.020	journal	March 2019
Protons and Hydroxide Ions in Aqueous Systems Agmon, Noam; Bakker, Huib J.; Campen, R. Kramer Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00736	journal	April 2016
Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water Calio, Paul B.; Hocky, Glen M.; Voth, Gregory A. Journal of Chemical Theory and Computation, Vol. 16, Issue 9 https://doi.org/10.1021/acs.jctc.0c00558	journal	July 2020
Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface Li, Chenghan; Voth, Gregory A. Journal of Chemical Theory and Computation, Vol. 17, Issue 9 https://doi.org/10.1021/acs.jctc.1c00609	journal	September 2021
Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory Roy, Santanu; Schenter, Gregory K.; Napoli, Joseph A. The Journal of Physical Chemistry B, Vol. 124, Issue 27 https://doi.org/10.1021/acs.jpcb.0c02649	journal	June 2020
Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra Li, Chenghan; Swanson, Jessica M. J. The Journal of Physical Chemistry B, Vol. 124, Issue 27 https://doi.org/10.1021/acs.jpcb.0c03615	journal	June 2020
Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions Calio, Paul B.; Li, Chenghan; Voth, Gregory A. The Journal of Physical Chemistry B, Vol. 124, Issue 40 https://doi.org/10.1021/acs.jpcb.0c06223	journal	September 2020
Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport Biswas, Rajib; Tse, Ying-Lung Steve; Tokmakoff, Andrei The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b09466	journal	November 2015
Picosecond Proton Transfer Kinetics in Water Revealed with Ultrafast IR Spectroscopy Carpenter, William B.; Fournier, Joseph A.; Lewis, Nicholas H. C. The Journal of Physical Chemistry B, Vol. 122, Issue 10 https://doi.org/10.1021/acs.jpcb.8b00118	journal	February 2018
High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton Yu, Qi; Carpenter, William B.; Lewis, Nicholas H. C. The Journal of Physical Chemistry B, Vol. 123, Issue 33 https://doi.org/10.1021/acs.jpcb.9b05723	journal	July 2019
Disentangling the Contribution of Multiple Isomers to the Infrared Spectrum of the Protonated Water Heptamer Heine, Nadja; Fagiani, Matias R.; Asmis, Knut R. The Journal of Physical Chemistry Letters, Vol. 6, Issue 12 https://doi.org/10.1021/acs.jpclett.5b00879	journal	June 2015
Decomposition of the Experimental Raman and Infrared Spectra of Acidic Water into Proton, Special Pair, and Counterion Contributions Daly, Clyde A.; Streacker, Louis M.; Sun, Yuchen The Journal of Physical Chemistry Letters, Vol. 8, Issue 21 https://doi.org/10.1021/acs.jpclett.7b02435	journal	October 2017
Hydrated Excess Protons in Acetonitrile/Water Mixtures: Solvation Species and Ultrafast Proton Motions Kundu, Achintya; Dahms, Fabian; Fingerhut, Benjamin P. The Journal of Physical Chemistry Letters, Vol. 10, Issue 9 https://doi.org/10.1021/acs.jpclett.9b00756	journal	April 2019
The Curious Case of the Hydrated Proton Knight, Chris; Voth, Gregory A. Accounts of Chemical Research, Vol. 45, Issue 1 https://doi.org/10.1021/ar200140h	journal	August 2011
Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology Kreuer, Klaus-Dieter; Paddison, Stephen J.; Spohr, Eckhard Chemical Reviews, Vol. 104, Issue 10 https://doi.org/10.1021/cr020715f	journal	October 2004
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400863t	journal	November 2013
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct500079y	journal	March 2014
Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data White, Andrew D.; Voth, Gregory A. Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct500320c	journal	July 2014
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct5004115	journal	July 2014
Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water Tuckerman, Mark; Laasonen, Kari; Sprik, Michiel The Journal of Physical Chemistry, Vol. 99, Issue 16 https://doi.org/10.1021/j100016a003	journal	April 1995
Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer Heine, Nadja; Fagiani, Matias R.; Rossi, Mariana Journal of the American Chemical Society, Vol. 135, Issue 22 https://doi.org/10.1021/ja401359t	journal	May 2013
Kinetics of Proton Transport in Water Kornyshev, A. A.; Kuznetsov, A. M.; Spohr, E. The Journal of Physical Chemistry B, Vol. 107, Issue 15 https://doi.org/10.1021/jp020857d	journal	April 2003
Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations Swanson, Jessica M. J.; Maupin, C. Mark; Chen, Hanning The Journal of Physical Chemistry B, Vol. 111, Issue 17 https://doi.org/10.1021/jp070104x	journal	May 2007
An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport ^† Wu, Yujie; Chen, Hanning; Wang, Feng The Journal of Physical Chemistry B, Vol. 112, Issue 2 https://doi.org/10.1021/jp076658h	journal	January 2008
A Refined MS-EVB Model for Proton Transport in Aqueous Environments Park, Kyoyeon; Lin, Wei; Paesani, Francesco The Journal of Physical Chemistry B, Vol. 116, Issue 1 https://doi.org/10.1021/jp208946p	journal	December 2011
Proton Transport Mechanism of Perfluorosulfonic Acid Membranes Savage, John; Tse, Ying-Lung Steve; Voth, Gregory A. The Journal of Physical Chemistry C, Vol. 118, Issue 31 https://doi.org/10.1021/jp504714d	journal	July 2014
The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water Giberti, Federico; Hassanali, Ali A.; Ceriotti, Michele The Journal of Physical Chemistry B, Vol. 118, Issue 46 https://doi.org/10.1021/jp507752e	journal	November 2014
Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water Markovitch, Omer; Chen, Hanning; Izvekov, Sergei The Journal of Physical Chemistry B, Vol. 112, Issue 31 https://doi.org/10.1021/jp804018y	journal	August 2008
Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton Swanson, Jessica M. J.; Simons, Jack The Journal of Physical Chemistry B, Vol. 113, Issue 15 https://doi.org/10.1021/jp810652v	journal	April 2009
Instantaneous Normal Mode Approach to Liquid State Dynamics Keyes, T. The Journal of Physical Chemistry A, Vol. 101, Issue 16 https://doi.org/10.1021/jp963706h	journal	April 1997
Quantum Dynamics of an Excess Proton in Water Using an Extended Empirical Valence-Bond Hamiltonian Vuilleumier, Rodolphe; Borgis, Daniel The Journal of Physical Chemistry B, Vol. 102, Issue 22 https://doi.org/10.1021/jp9807423	journal	May 1998
Multistate Empirical Valence Bond Model for Proton Transport in Water Schmitt, Udo W.; Voth, Gregory A. The Journal of Physical Chemistry B, Vol. 102, Issue 29 https://doi.org/10.1021/jp9818131	journal	July 1998
Infrared Spectrum of the Hydrated Proton in Water Xu, Jianqing; Zhang, Yong; Voth, Gregory A. The Journal of Physical Chemistry Letters, Vol. 2, Issue 2 https://doi.org/10.1021/jz101536b	journal	December 2010
The nature of the hydrated excess proton in water Marx, Dominik; Tuckerman, Mark E.; Hutter, Jürg Nature, Vol. 397, Issue 6720 https://doi.org/10.1038/17579	journal	February 1999
Broadband 2D IR spectroscopy reveals dominant asymmetric H5O2+ proton hydration structures in acid solutions Fournier, Joseph A.; Carpenter, William B.; Lewis, Nicholas H. C. Nature Chemistry, Vol. 10, Issue 9 https://doi.org/10.1038/s41557-018-0091-y	journal	July 2018
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien Phys. Chem. Chem. Phys., Vol. 16, Issue 5 https://doi.org/10.1039/C3CP53413H	journal	January 2014
The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis Kim, Jeongho; Schmitt, Udo W.; Gruetzmacher, Julie A. The Journal of Chemical Physics, Vol. 116, Issue 2 https://doi.org/10.1063/1.1423327	journal	January 2002
A second generation multistate empirical valence bond model for proton transport in aqueous systems Day, Tyler J. F.; Soudackov, Alexander V.; Čuma, Martin The Journal of Chemical Physics, Vol. 117, Issue 12 https://doi.org/10.1063/1.1497157	journal	September 2002
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions Bernal, J. D.; Fowler, R. H. The Journal of Chemical Physics, Vol. 1, Issue 8 https://doi.org/10.1063/1.1749327	journal	August 1933
A bond-order analysis of the mechanism for hydrated proton mobility in liquid water Lapid, Hadas; Agmon, Noam; Petersen, Matt K. The Journal of Chemical Physics, Vol. 122, Issue 1 https://doi.org/10.1063/1.1814973	journal	January 2005
Flexible simple point-charge water model with improved liquid-state properties Wu, Yujie; Tepper, Harald L.; Voth, Gregory A. The Journal of Chemical Physics, Vol. 124, Issue 2 https://doi.org/10.1063/1.2136877	journal	January 2006
An efficient ring polymer contraction scheme for imaginary time path integral simulations Markland, Thomas E.; Manolopoulos, David E. The Journal of Chemical Physics, Vol. 129, Issue 2 https://doi.org/10.1063/1.2953308	journal	July 2008
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
The short‐time dynamics of molecular liquids. Instantaneous‐normal‐mode theory Buchner, Michael; Ladanyi, Branka M.; Stratt, Richard M. The Journal of Chemical Physics, Vol. 97, Issue 11 https://doi.org/10.1063/1.463370	journal	December 1992
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water Tuckerman, M.; Laasonen, K.; Sprik, M. The Journal of Chemical Physics, Vol. 103, Issue 1 https://doi.org/10.1063/1.469654	journal	July 1995
The quantum dynamics of an excess proton in water Lobaugh, J.; Voth, Gregory A. The Journal of Chemical Physics, Vol. 104, Issue 5 https://doi.org/10.1063/1.470962	journal	February 1996
The computer simulation of proton transport in water Schmitt, Udo W.; Voth, Gregory A. The Journal of Chemical Physics, Vol. 111, Issue 20 https://doi.org/10.1063/1.480032	journal	November 1999
How to remove the spurious resonances from ring polymer molecular dynamics Rossi, Mariana; Ceriotti, Michele; Manolopoulos, David E. The Journal of Chemical Physics, Vol. 140, Issue 23 https://doi.org/10.1063/1.4883861	journal	June 2014
An analysis of hydrated proton diffusion in ab initio molecular dynamics Tse, Ying-Lung Steve; Knight, Chris; Voth, Gregory A. The Journal of Chemical Physics, Vol. 142, Issue 1 https://doi.org/10.1063/1.4905077	journal	January 2015
Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water Biswas, Rajib; Carpenter, William; Voth, Gregory A. The Journal of Chemical Physics, Vol. 145, Issue 15 https://doi.org/10.1063/1.4964723	journal	October 2016
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp The Journal of Chemical Physics, Vol. 145, Issue 19 https://doi.org/10.1063/1.4967719	journal	November 2016
Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data White, Andrew D.; Knight, Chris; Hocky, Glen M. The Journal of Chemical Physics, Vol. 146, Issue 4 https://doi.org/10.1063/1.4974837	journal	January 2017
IR spectral assignments for the hydrated excess proton in liquid water Biswas, Rajib; Carpenter, William; Fournier, Joseph A. The Journal of Chemical Physics, Vol. 146, Issue 15 https://doi.org/10.1063/1.4980121	journal	April 2017
Decoding the spectroscopic features and time scales of aqueous proton defects Napoli, Joseph A.; Marsalek, Ondrej; Markland, Thomas E. The Journal of Chemical Physics, Vol. 148, Issue 22 https://doi.org/10.1063/1.5023704	journal	June 2018
Entropic barriers in the kinetics of aqueous proton transfer Carpenter, William B.; Lewis, Nicholas H. C.; Fournier, Joseph A. The Journal of Chemical Physics, Vol. 151, Issue 3 https://doi.org/10.1063/1.5108907	journal	July 2019
Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations Carpenter, William B.; Yu, Qi; Hack, John H. The Journal of Chemical Physics, Vol. 153, Issue 12 https://doi.org/10.1063/5.0020279	journal	September 2020
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/PhysRevB.54.1703	journal	July 1996
Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study Berkelbach, Timothy C.; Lee, Hee-Seung; Tuckerman, Mark E. Physical Review Letters, Vol. 103, Issue 23 https://doi.org/10.1103/PhysRevLett.103.238302	journal	November 2009
Gas-Phase Infrared Spectrum of the Protonated Water Dimer Asmis, K. R. Science, Vol. 299, Issue 5611 https://doi.org/10.1126/science.1081634	journal	February 2003
Spectral Signatures of Hydrated Proton Vibrations in Water Clusters Headrick, J. M. Science, Vol. 308, Issue 5729 https://doi.org/10.1126/science.1113094	journal	June 2005
Ultrafast 2D IR spectroscopy of the excess proton in liquid water Thämer, Martin; De Marco, Luigi; Ramasesha, Krupa Science, Vol. 350, Issue 6256 https://doi.org/10.1126/science.aab3908	journal	October 2015
Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy Dahms, Fabian; Fingerhut, Benjamin P.; Nibbering, Erik T. J. Science, Vol. 357, Issue 6350 https://doi.org/10.1126/science.aan5144	journal	July 2017
Reorientation and Allied Dynamics in Water and Aqueous Solutions Laage, Damien; Stirnemann, Guillaume; Sterpone, Fabio Annual Review of Physical Chemistry, Vol. 62, Issue 1 https://doi.org/10.1146/annurev.physchem.012809.103503	journal	May 2011
Voltage-Gated Proton Channels and Other Proton Transfer Pathways Decoursey, Thomas E. Physiological Reviews, Vol. 83, Issue 2 https://doi.org/10.1152/physrev.00028.2002	journal	April 2003
Energiebänder der tunnelnden Überschuß-Protonen in flüssigen Säuren. Eine IR-spektroskopische Untersuchung der Natur der Gruppierungen H ₅ O ₂ ⁺ Zundel, G.; Metzger, H. Zeitschrift für Physikalische Chemie, Vol. 58, Issue 5_6 https://doi.org/10.1524/zpch.1968.58.5_6.225	journal	April 1968

Similar Records

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Cations
Chemical structure
Magnetic properties
Molecules
Solvation

Resolving the Structural Debate for the Hydrated Excess Proton in Water

Citation Formats

References (81)

Similar Records

Related Subjects