logo

OR SEARCH CITATIONS

My Activity
Publications
CONTENT TYPES

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. B 1997, 101, 49, 10464-10478
RETURN TO ISSUEPREVArticleNEXT

Molecular Mechanism of HCl Acid Ionization in Water:  Ab Initio Potential Energy Surfaces and Monte Carlo Simulations

View Author Information
Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0125
Cite this: J. Phys. Chem. B 1997, 101, 49, 10464–10478
Publication Date (Web):December 4, 1997
https://doi.org/10.1021/jp970173j
Copyright © 1997 American Chemical Society
RIGHTS & PERMISSIONS
Article Views
1162
Altmetric
-
Citations
254
LEARN ABOUT THESE METRICS

Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.

Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.

The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.

Read OnlinePDF (536 KB)
Get e-Alerts
SUBJECTS:

Abstract

The acid ionization of HCl in water is examined via a combination of electronic structure calculations with ab initio molecular orbital methods and Monte Carlo computer simulations. The following key features are taken into account in the modeling:  the polarization of the electronic structure of the solute reaction system by the solvent, the quantum character of the proton nuclear motion, the solvent fluctuation and reorganization along with the solvent polarization effects on the proton potential, and a Grotthuss mechanism of the aqueous proton transfer. The mechanism is found to involve the following:  first, a nearly activationless motion in a solvent coordinate, which is adiabatically followed by the quantum proton rather than tunneling, to produce a contact ion pair Cl-−H3O+, which is stabilized by ∼7 kcal/mol; second, motion in the solvent with a small activation barrier, as a second adiabatic proton transfer produces a solvent-separated ion pair from the contact ion pair in a nearly thermoneutral process. Motion of a neighboring water moleculeto accommodate the change of the primary coordination number from 4 for H2O to 3 for H3O+ of a proton-accepting water moleculeis indicated as a key feature in the necessary solvent reorganizations. It is estimated, via a separate argument, that the remainder of the process to produce the completely separated ions involves a free energy change of less than 1 kcal/mol. It is argued that the reorganization of the heavy atoms between which the proton transfers plays an essential role in assisting the adiabatic (nontunneling) and stepwise transfer mechanism and that the concerted pathway of the multiple proton transfers in water is unfavorable.

†

 Present and permanent address:  Institute of Materials Science, University of Tsukuba, Tsukuba, Ibaraki 305, Japan.

*

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

✗

 Abstract published in Advance ACS Abstracts, April 15, 1997.

Cited By

This article is cited by 268 publications.

  1. Harnoor Singh Sachar, Bhargav Sai Chava, Turash Haque Pial, Siddhartha Das. Hydrogen Bonding and Its Effect on the Orientational Dynamics of Water Molecules inside Polyelectrolyte Brush-Induced Soft and Active Nanoconfinement. Macromolecules 2021, Article ASAP.
  2. Tatsuya Joutsuka, Koji Ando. Constrained Density Functional Theory Molecular Dynamics Simulation of Deprotonation in Aqueous Silicic Acid. The Journal of Physical Chemistry B 2020, 124 (38) , 8323-8330. https://doi.org/10.1021/acs.jpcb.0c05096
  3. Zhen-Hao Xu, Markus Meuwly. Multistate Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in the Bulk. The Journal of Physical Chemistry B 2019, 123 (46) , 9846-9861. https://doi.org/10.1021/acs.jpcb.9b03258
  4. Camina H. Mendis, Zeke A. Piskulich, Ward H. Thompson. Tests of the Stokes–Einstein Relation through the Shear Viscosity Activation Energy of Water. The Journal of Physical Chemistry B 2019, 123 (27) , 5857-5865. https://doi.org/10.1021/acs.jpcb.9b04647
  5. Achintya Kundu, Fabian Dahms, Benjamin P. Fingerhut, Erik T. J. Nibbering, Ehud Pines, Thomas Elsaesser. Hydrated Excess Protons in Acetonitrile/Water Mixtures: Solvation Species and Ultrafast Proton Motions. The Journal of Physical Chemistry Letters 2019, 10 (9) , 2287-2294. https://doi.org/10.1021/acs.jpclett.9b00756
  6. Thomas Ludwig, Joseph A. Gauthier, Kristopher S. Brown, Stefan Ringe, Jens K. Nørskov, Karen Chan. Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface. The Journal of Physical Chemistry C 2019, 123 (10) , 5999-6009. https://doi.org/10.1021/acs.jpcc.8b11571
  7. Vikas Dubey, Nitesh Kumar, Snehasis Daschakraborty. Importance of Solvents’ Translational–Rotational Coupling for Translational Jump of a Small Hydrophobic Solute in Supercooled Water. The Journal of Physical Chemistry B 2018, 122 (30) , 7569-7583. https://doi.org/10.1021/acs.jpcb.8b03177
  8. Elise Duboué-Dijon, Eva Pluhařová, Dominik Domin, Kakali Sen, Aoife C. Fogarty, Nicolas Chéron, and Damien Laage . Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent. The Journal of Physical Chemistry B 2017, 121 (29) , 7027-7041. https://doi.org/10.1021/acs.jpcb.7b03102
  9. Weiwei Zhang and Adri C. T. van Duin . Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion. The Journal of Physical Chemistry B 2017, 121 (24) , 6021-6032. https://doi.org/10.1021/acs.jpcb.7b02548
  10. Snehasis Daschakraborty, Philip M. Kiefer, Yifat Miller, Yair Motro, Dina Pines, Ehud Pines, and James T. Hynes . Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics. The Journal of Physical Chemistry B 2016, 120 (9) , 2271-2280. https://doi.org/10.1021/acs.jpcb.5b12742
  11. Snehasis Daschakraborty, Philip M. Kiefer, Yifat Miller, Yair Motro, Dina Pines, Ehud Pines, and James T. Hynes . Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution II: Solvent Coordinate-Dependent Reaction Path. The Journal of Physical Chemistry B 2016, 120 (9) , 2281-2290. https://doi.org/10.1021/acs.jpcb.5b12744
  12. Oluwaseun O. Mesele, Anthony A. Vartia, Damien Laage, and Ward H. Thompson . Reorientation of Isomeric Butanols: The Multiple Effects of Steric Bulk Arrangement on Hydrogen-Bond Dynamics. The Journal of Physical Chemistry B 2016, 120 (8) , 1546-1559. https://doi.org/10.1021/acs.jpcb.5b07692
  13. Rajib Biswas, Ying-Lung Steve Tse, Andrei Tokmakoff, and Gregory A. Voth . Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport. The Journal of Physical Chemistry B 2016, 120 (8) , 1793-1804. https://doi.org/10.1021/acs.jpcb.5b09466
  14. Prateek Dongare, Somnath Maji, and Leif Hammarström . Direct Evidence of a Tryptophan Analogue Radical Formed in a Concerted Electron−Proton Transfer Reaction in Water. Journal of the American Chemical Society 2016, 138 (7) , 2194-2199. https://doi.org/10.1021/jacs.5b08294
  15. Dina Pines, Sharon Keinan, Philip M. Kiefer, James T. Hynes, and Ehud Pines . Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-Bonded Complexes of Fluorinated Ethanols. The Journal of Physical Chemistry B 2015, 119 (29) , 9278-9286. https://doi.org/10.1021/jp509914w
  16. Nicolas Lespes and Jean-Sébastien Filhol . Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface. Journal of Chemical Theory and Computation 2015, 11 (7) , 3375-3382. https://doi.org/10.1021/acs.jctc.5b00170
  17. Yun Xie, Hoi Ling Luk, Xin Yang, and Ksenija D. Glusac . Excited-State Hydroxide Ion Transfer from a Model Xanthenol Photobase. The Journal of Physical Chemistry B 2015, 119 (6) , 2498-2506. https://doi.org/10.1021/jp5080169
  18. Sharon Keinan, Dina Pines, Philip M. Kiefer, James T. Hynes, and Ehud Pines . Solvent-Induced O–H Vibration Red-Shifts of Oxygen-Acids in Hydrogen-Bonded O–H···Base Complexes. The Journal of Physical Chemistry B 2015, 119 (3) , 679-692. https://doi.org/10.1021/jp502553r
  19. Adilson A. Freitas, Frank H. Quina, and António A. L. Maçanita . Femtosecond and Temperature-Dependent Picosecond Dynamics of Ultrafast Excited-State Proton Transfer in Water–Dioxane Mixtures. The Journal of Physical Chemistry A 2014, 118 (45) , 10448-10455. https://doi.org/10.1021/jp504189m
  20. Erlend R. M. Davidson, Jiří Klimeš, Dario Alfè, and Angelos Michaelides . Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene. ACS Nano 2014, 8 (10) , 9905-9913. https://doi.org/10.1021/nn505578x
  21. Sean T. Roberts, Aritra Mandal, and Andrei Tokmakoff . Local and Collective Reaction Coordinates in the Transport of the Aqueous Hydroxide Ion. The Journal of Physical Chemistry B 2014, 118 (28) , 8062-8069. https://doi.org/10.1021/jp501145p
  22. Philip M. Kiefer, Ehud Pines, Dina Pines, and James T. Hynes . Solvent-Induced Red-Shifts for the Proton Stretch Vibrational Frequency in a Hydrogen-Bonded Complex. 1. A Valence Bond-Based Theoretical Approach. The Journal of Physical Chemistry B 2014, 118 (28) , 8330-8351. https://doi.org/10.1021/jp501815j
  23. Alfonso Brenlla, Manoel Veiga Gutiérrez, M. Carmen Ríos Rodríguez, Flor Rodríguez-Prieto, Manuel Mosquera, and J. Luis Pérez Lustres . Moderately Strong Photoacid Dissociates in Alcohols with High Transient Concentration of the Proton-Transfer Contact Pair. The Journal of Physical Chemistry Letters 2014, 5 (6) , 989-994. https://doi.org/10.1021/jz5001648
  24. Roberto Bianco, P. Jeffrey Hay, and James T. Hynes . Theoretical Study of Water Oxidation by the Ruthenium Blue Dimer. II. Proton Relay Chain Mechanism for the Step [bpy2(HOO)RuIVORuIV(OH)bpy2]4+ → [bpy2(O2–)RuIVORuIII(OH2)bpy2]4+. The Journal of Physical Chemistry B 2013, 117 (49) , 15761-15773. https://doi.org/10.1021/jp406504h
  25. Collin D. Wick . HCl Accommodation, Dissociation, and Propensity for the Surface of Water. The Journal of Physical Chemistry A 2013, 117 (47) , 12459-12467. https://doi.org/10.1021/jp4084212
  26. Yuichi Masuda, Yukie Mori, and Kazumi Sakurai . Effects of Counterion and Solvent on Proton Location and Proton Transfer Dynamics of N–H···N Hydrogen Bond of Monoprotonated 1,8-Bis(dimethylamino)naphthalene. The Journal of Physical Chemistry A 2013, 117 (41) , 10576-10587. https://doi.org/10.1021/jp4061297
  27. Wei Lin and Francesco Paesani . Systematic Study of Structural and Thermodynamic Properties of HCl(H2O)n Clusters from Semiempirical Replica Exchange Simulations. The Journal of Physical Chemistry A 2013, 117 (32) , 7131-7141. https://doi.org/10.1021/jp400629t
  28. Seigo Hayaki, Yoshifumi Kimura, and Hirofumi Sato . Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid. The Journal of Physical Chemistry B 2013, 117 (22) , 6759-6767. https://doi.org/10.1021/jp311883f
  29. Mirabelle Prémont-Schwarz, Tamar Barak, Dina Pines, Erik T. J. Nibbering, and Ehud Pines . Ultrafast Excited-State Proton-Transfer Reaction of 1-Naphthol-3,6-Disulfonate and Several 5-Substituted 1-Naphthol Derivatives. The Journal of Physical Chemistry B 2013, 117 (16) , 4594-4603. https://doi.org/10.1021/jp308746x
  30. Santiago Tolosa, Antonio Hidalgo, and Jorge A. Sansón . Amino Acid Tautomerization Reactions in Aqueous Solution via Concerted and Assisted Mechanisms Using Free Energy Curves from MD Simulation. The Journal of Physical Chemistry B 2012, 116 (43) , 13033-13044. https://doi.org/10.1021/jp307391s
  31. Itay Presiado, Naama Karton-Lifshin, Yuval Erez, Rinat Gepshtein, Doron Shabat, and Dan Huppert . Ultrafast Proton Transfer of Three Novel Quinone Cyanine Photoacids. The Journal of Physical Chemistry A 2012, 116 (27) , 7353-7363. https://doi.org/10.1021/jp304123y
  32. Being J. Ka and Ward H. Thompson . Sampling the Proton Transfer Reaction Coordinate in Mixed Quantum-Classical Molecular Dynamics Simulations. The Journal of Physical Chemistry A 2012, 116 (2) , 832-838. https://doi.org/10.1021/jp206772e
  33. Naama Karton-Lifshin, Itay Presiado, Yuval Erez, Rinat Gepshtein, Doron Shabat, and Dan Huppert . Ultrafast Excited-State Intermolecular Proton Transfer of Cyanine Fluorochrome Dyes. The Journal of Physical Chemistry A 2012, 116 (1) , 85-92. https://doi.org/10.1021/jp2095856
  34. Shuichi Sugawara, Takehiro Yoshikawa, and Toshiyuki Takayanagi , Motoyuki Shiga , Masanori Tachikawa . Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations. The Journal of Physical Chemistry A 2011, 115 (42) , 11486-11494. https://doi.org/10.1021/jp202380h
  35. Boiko Cohen, Cristina Martin Álvarez, Noemí Alarcos Carmona, Juan Angel Organero, and Abderrazzak Douhal . Proton-Transfer Reaction Dynamics within the Human Serum Albumin Protein. The Journal of Physical Chemistry B 2011, 115 (23) , 7637-7647. https://doi.org/10.1021/jp200294q
  36. João Pedro Malhado, Riccardo Spezia, and James T. Hynes . Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution. The Journal of Physical Chemistry A 2011, 115 (16) , 3720-3735. https://doi.org/10.1021/jp106096m
  37. Noa Ben-Menachem Kalish, Elisabetha Shandalov, Vladimir Kharlanov, Dina Pines, and Ehud Pines . Apparent Stoichiometry of Water in Proton Hydration and Proton Dehydration Reactions in CH3CN/H2O Solutions. The Journal of Physical Chemistry A 2011, 115 (16) , 4063-4075. https://doi.org/10.1021/jp110873t
  38. Harald Forbert, Marco Masia, Anna Kaczmarek-Kedziera, Nisanth N. Nair, and Dominik Marx . Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters. Journal of the American Chemical Society 2011, 133 (11) , 4062-4072. https://doi.org/10.1021/ja1099209
  39. Logan P. Dempsey, Susan M. Brastad, and Gilbert M. Nathanson . Interfacial Acid Dissociation and Proton Exchange Following Collisions of DCl with Salty Glycerol and Salty Water. The Journal of Physical Chemistry Letters 2011, 2 (6) , 622-627. https://doi.org/10.1021/jz101710g
  40. Tatsuya Joutsuka and Koji Ando . Hydration Structure in Dilute Hydrofluoric Acid. The Journal of Physical Chemistry A 2011, 115 (5) , 671-677. https://doi.org/10.1021/jp108147e
  41. Tatsuya Joutsuka and Koji Ando . Dynamics of Proton Transfer and Vibrational Relaxation in Dilute Hydrofluoric Acid. The Journal of Physical Chemistry A 2011, 115 (5) , 678-684. https://doi.org/10.1021/jp108413p
  42. M. J. Cox and H. J. Bakker. Femtosecond Study of the Deuteron-Transfer Dynamics of Naphtol Salts in Water. The Journal of Physical Chemistry A 2010, 114 (39) , 10523-10530. https://doi.org/10.1021/jp105506a
  43. Denis Bucher, Angus Gray-Weale, and Serdar Kuyucak. Ab Initio Study of Water Polarization in the Hydration Shell of Aqueous Hydroxide: Comparison between Polarizable and Nonpolarizable Water Models. Journal of Chemical Theory and Computation 2010, 6 (9) , 2888-2895. https://doi.org/10.1021/ct1003719
  44. Oscar Ivan Arillo Flores and Margarita I. Bernal-Uruchurtu. Charge Separation Process in Water Clusters Containing HCl. Molecular Dynamics Study Using Semiempirical Hamiltonians. The Journal of Physical Chemistry A 2010, 114 (34) , 8975-8983. https://doi.org/10.1021/jp101803r
  45. Alexander M. Morrison, Steven D. Flynn, Tao Liang and Gary E. Douberly. Infrared Spectroscopy of (HCl)m(H2O)n Clusters in Helium Nanodroplets: Definitive Assignments in the HCl Stretch Region. The Journal of Physical Chemistry A 2010, 114 (31) , 8090-8098. https://doi.org/10.1021/jp104545j
  46. Paola D’Angelo, Valentina Migliorati and Leonardo Guidoni . Hydration Properties of the Bromide Aqua Ion: the Interplay of First Principle and Classical Molecular Dynamics, and X-ray Absorption Spectroscopy. Inorganic Chemistry 2010, 49 (9) , 4224-4231. https://doi.org/10.1021/ic9025574
  47. Dominik Marx, Amalendu Chandra, Mark E. Tuckerman. Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton. Chemical Reviews 2010, 110 (4) , 2174-2216. https://doi.org/10.1021/cr900233f
  48. Guillaume Stirnemann, James T. Hynes and Damien Laage . Water Hydrogen Bond Dynamics in Aqueous Solutions of Amphiphiles. The Journal of Physical Chemistry B 2010, 114 (8) , 3052-3059. https://doi.org/10.1021/jp9116886
  49. Istok G. Nahtigal and Igor M. Svishchev. Generation and Integration of NaOH into NaCl Clusters in Supercritical Water: A Molecular Dynamics Study on Hydrolysis Product Partitioning. The Journal of Physical Chemistry B 2009, 113 (44) , 14681-14688. https://doi.org/10.1021/jp9039572
  50. Jessica M. J. Swanson and Jack Simons. Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton. The Journal of Physical Chemistry B 2009, 113 (15) , 5149-5161. https://doi.org/10.1021/jp810652v
  51. Shuzhi Wang, Roberto Bianco and James T. Hynes . Depth-Dependent Dissociation of Nitric Acid at an Aqueous Surface: Car−Parrinello Molecular Dynamics. The Journal of Physical Chemistry A 2009, 113 (7) , 1295-1307. https://doi.org/10.1021/jp808533y
  52. Damien Laage and James T. Hynes . On the Molecular Mechanism of Water Reorientation. The Journal of Physical Chemistry B 2008, 112 (45) , 14230-14242. https://doi.org/10.1021/jp805217u
  53. Roberto Bianco, Shuzhi Wang and James T. Hynes . Infrared Signatures of HNO3 and NO3− at a Model Aqueous Surface. A Theoretical Study. The Journal of Physical Chemistry A 2008, 112 (39) , 9467-9476. https://doi.org/10.1021/jp802563g
  54. Radu Iftimie, Vibin Thomas, Sylvain Plessis, Patrick Marchand and Patrick Ayotte. Spectral Signatures and Molecular Origin of Acid Dissociation Intermediates. Journal of the American Chemical Society 2008, 130 (18) , 5901-5907. https://doi.org/10.1021/ja077846o
  55. V. Buch and, A. Dubrovskiy, , F. Mohamed and, M. Parrinello, , J. Sadlej, , A. D. Hammerich, , J. P. Devlin. HCl Hydrates as Model Systems for Protonated Water. The Journal of Physical Chemistry A 2008, 112 (11) , 2144-2161. https://doi.org/10.1021/jp076391m
  56. B. J. Siwick,, M. J. Cox, and, H. J. Bakker. Long-Range Proton Transfer in Aqueous Acid−Base Reactions. The Journal of Physical Chemistry B 2008, 112 (2) , 378-389. https://doi.org/10.1021/jp075663i
  57. Bradford G. Perkins, Jr. and, David J. Nesbitt. Quantum State-Resolved CO2 Collisions at the Gas−Liquid Interface:  Surface Temperature-Dependent Scattering Dynamics. The Journal of Physical Chemistry B 2008, 112 (2) , 507-519. https://doi.org/10.1021/jp077488b
  58. S. Tolosa Arroyo,, J. C. Corchado Martin-Romo,, A. Hidalgo Garcia, and, J. A. Sansón Martín. Molecular Simulation of the Hydration of Ethene to Ethanol Using Ab Initio Potentials and Free Energy Curves. The Journal of Physical Chemistry A 2007, 111 (51) , 13515-13520. https://doi.org/10.1021/jp0757661
  59. U. F. T. Ndongmouo,, M.-S. Lee,, R. Rousseau,, F. Baletto, and, S. Scandolo. Finite-Temperature Effects on the Stability and Infrared Spectra of HCl(H2O)6 Clusters. The Journal of Physical Chemistry A 2007, 111 (49) , 12810-12815. https://doi.org/10.1021/jp0765603
  60. My Hang V. Huynh and, Thomas J. Meyer. Proton-Coupled Electron Transfer. Chemical Reviews 2007, 107 (11) , 5004-5064. https://doi.org/10.1021/cr0500030
  61. A. A. Chialvo and, J. M. Simonson. H3O+Cl- Pair Association in Steam and Highly Compressible Aqueous Environments. The Journal of Physical Chemistry C 2007, 111 (43) , 15569-15574. https://doi.org/10.1021/jp073518z
  62. Jessica M. J. Swanson,, C. Mark Maupin,, Hanning Chen,, Matt K. Petersen,, Jiancong Xu,, Yujie Wu, and, Gregory A. Voth. Proton Solvation and Transport in Aqueous and Biomolecular Systems:  Insights from Computer Simulations. The Journal of Physical Chemistry B 2007, 111 (17) , 4300-4314. https://doi.org/10.1021/jp070104x
  63. Nevin Uras-Aytemiz, , J. Paul Devlin, , Joanna Sadlej, , Victoria Buch. HCl Solvation at the Surface and within Methanol Clusters/Nanoparticles II:  Evidence for Molecular Wires. The Journal of Physical Chemistry B 2006, 110 (43) , 21751-21763. https://doi.org/10.1021/jp062753z
  64. Irene Burghardt and, James T. Hynes. Excited-State Charge Transfer at a Conical Intersection:  Effects of an Environment. The Journal of Physical Chemistry A 2006, 110 (40) , 11411-11423. https://doi.org/10.1021/jp057569c
  65. Bruno Nigro,, Suyong Re, and, Damien Laage, , Rossend Rey, , James T. Hynes. On the Ultrafast Infrared Spectroscopy of Anion Hydration Shell Hydrogen Bond Dynamics. The Journal of Physical Chemistry A 2006, 110 (39) , 11237-11243. https://doi.org/10.1021/jp064846m
  66. Thomas Huthwelker,, Markus Ammann, and, Thomas Peter. The Uptake of Acidic Gases on Ice. Chemical Reviews 2006, 106 (4) , 1375-1444. https://doi.org/10.1021/cr020506v
  67. Annabel H. Muenter,, Jennifer L. DeZwaan, and, Gilbert M. Nathanson. Collisions of DCl with Pure and Salty Glycerol:  Enhancement of Interfacial D → H Exchange by Dissolved NaI. The Journal of Physical Chemistry B 2006, 110 (10) , 4881-4891. https://doi.org/10.1021/jp0563235
  68. Olivier Poizat,, Guy Buntinx, and, Laurent Boilet. Photoreduction of 4,4‘-Bipyridine by Amines in Acetonitrile−Water Mixtures:  Influence of H-Bonding on the Ion-Pair Structure and Dynamics. The Journal of Physical Chemistry A 2005, 109 (48) , 10813-10823. https://doi.org/10.1021/jp058199v
  69. Rinat Gepshtein,, Pavel Leiderman,, Liat Genosar, and, Dan Huppert. Testing the Three Step Excited State Proton Transfer Model by the Effect of an Excess Proton. The Journal of Physical Chemistry A 2005, 109 (42) , 9674-9684. https://doi.org/10.1021/jp053479w
  70. Nicole Winter and, Ilan Benjamin. Nucleophilic Substitution Reactions at Liquid/Liquid Interfaces:  Molecular Dynamics Simulation of a Model SN1 Dissociation Reaction at the Water/Carbon Tetrachloride Interface. The Journal of Physical Chemistry B 2005, 109 (34) , 16421-16428. https://doi.org/10.1021/jp052112o
  71. Pavel Leiderman,, Liat Genosar, and, Dan Huppert. Excited-State Proton Transfer:  Indication of Three Steps in the Dissociation and Recombination Process. The Journal of Physical Chemistry A 2005, 109 (27) , 5965-5977. https://doi.org/10.1021/jp050037b
  72. Liat Genosar,, Tatiana Lasitza,, Rinat Gepshtein,, Pavel Leiderman,, Nahum Koifman, and, Dan Huppert. Effect of Pressure on the Proton Transfer Rate from a Photoacid to a Solvent. 4. Photoacids in Methanol. The Journal of Physical Chemistry A 2005, 109 (21) , 4852-4861. https://doi.org/10.1021/jp050926z
  73. Han Jung Park,, Oh-Hoon Kwon,, Chil Seong Ah, and, Du-Jeon Jang. Excited-State Tautomerization Dynamics of 7-Hydroxyquinoline in β-Cyclodextrin. The Journal of Physical Chemistry B 2005, 109 (9) , 3938-3943. https://doi.org/10.1021/jp046817m
  74. Noam Agmon. Elementary Steps in Excited-State Proton Transfer. The Journal of Physical Chemistry A 2005, 109 (1) , 13-35. https://doi.org/10.1021/jp047465m
  75. Philip M. Kiefer and, James T. Hynes. Kinetic Isotope Effects for Nonadiabatic Proton Transfer Reactions in a Polar Environment. 1. Interpretation of Tunneling Kinetic Isotopic Effects. The Journal of Physical Chemistry A 2004, 108 (52) , 11793-11808. https://doi.org/10.1021/jp040497p
  76. Philip M. Kiefer and, James T. Hynes. Kinetic Isotope Effects for Nonadiabatic Proton Transfer Reactions in a Polar Environment. 2. Comparison with an Electronically Diabatic Description. The Journal of Physical Chemistry A 2004, 108 (52) , 11809-11818. https://doi.org/10.1021/jp040498h
  77. Wei Zhuang and, Christoph Dellago. Dissociation of Hydrogen Chloride and Proton Transfer in Liquid Glycerol:  An Ab Initio Molecular Dynamics Study. The Journal of Physical Chemistry B 2004, 108 (51) , 19647-19656. https://doi.org/10.1021/jp047676r
  78. Pavel Leiderman,, Liat Genosar,, Nahum Koifman, and, Dan Huppert. Effect of Pressure on the Proton-Transfer Rate from a Photoacid to a Solvent. 2. 2-Naphthol-6-sulfonate in Water. The Journal of Physical Chemistry A 2004, 108 (13) , 2559-2566. https://doi.org/10.1021/jp031123j
  79. Theodore S. Dibble. Intramolecular Hydrogen Bonding and Double H-Atom Transfer in Peroxy and Alkoxy Radicals from Isoprene. The Journal of Physical Chemistry A 2004, 108 (12) , 2199-2207. https://doi.org/10.1021/jp0306702
  80. Liat Genosar,, Pavel Leiderman,, Nahum Koifman, and, Dan Huppert. Effect of Pressure on Proton Transfer Rate from a Photoacid to a Solvent. 3. 2-Naphthol and 2-Naphthol Monosulfonate Derivatives in Water. The Journal of Physical Chemistry A 2004, 108 (10) , 1779-1789. https://doi.org/10.1021/jp0310910
  81. Liat Genosar,, Pavel Leiderman,, Nahum Koifman, and, Dan Huppert. Effect of Pressure on the Proton-Transfer Rate from a Photoacid to a Solvent. 2. DCN2 in Propanol. The Journal of Physical Chemistry A 2004, 108 (2) , 309-319. https://doi.org/10.1021/jp035099l
  82. Ilya Chorny and, Ilan Benjamin, , Gilbert M. Nathanson. Scattering, Trapping, and Ionization of HCl at the Surface of Liquid Glycerol. The Journal of Physical Chemistry B 2004, 108 (3) , 995-1002. https://doi.org/10.1021/jp035825k
  83. Philip M. Kiefer and, James T. Hynes. Kinetic Isotope Effects for Adiabatic Proton Transfer Reactions in a Polar Environment. The Journal of Physical Chemistry A 2003, 107 (42) , 9022-9039. https://doi.org/10.1021/jp030893s
  84. A. A. Kornyshev,, A. M. Kuznetsov,, E. Spohr, and, J. Ulstrup. Kinetics of Proton Transport in Water. The Journal of Physical Chemistry B 2003, 107 (15) , 3351-3366. https://doi.org/10.1021/jp020857d
  85. Andrzej L. Sobolewski and, Wolfgang Domcke. Photochemistry of HCl(H2O)4:  Cluster Model of the Photodetachment of the Chloride Anion in Water. The Journal of Physical Chemistry A 2003, 107 (10) , 1557-1562. https://doi.org/10.1021/jp021533s
  86. Victoria Buch, , Joanna Sadlej, , Nevin Aytemiz-Uras, , J. Paul Devlin. Solvation and Ionization Stages of HCl on Ice Nanocrystals. The Journal of Physical Chemistry A 2002, 106 (41) , 9374-9389. https://doi.org/10.1021/jp021539h
  87. Patrick R. McCurdy,, Wayne P. Hess, and, Sotiris S. Xantheas. Nitric Acid−Water Complexes:  Theoretical Calculations and Comparison to Experiment. The Journal of Physical Chemistry A 2002, 106 (33) , 7628-7635. https://doi.org/10.1021/jp020257e
  88. Bradley R. Ringeisen,, Annabel H. Muenter, and, Gilbert M. Nathanson. Collisions of DCl with Liquid Glycerol:  Evidence for Rapid, Near-Interfacial D → H Exchange and Desorption. The Journal of Physical Chemistry B 2002, 106 (19) , 4999-5010. https://doi.org/10.1021/jp013959x
  89. A. A. Chialvo,, P. C. Ho,, D. A. Palmer,, M. S. Gruszkiewicz,, P. T. Cummings, and, J. M. Simonson. H3O+/Cl- Association in High-Temperature Aqueous Solutions over a Wide Range of State Conditions. A Direct Comparison between Simulation and Electrical Conductance Experiment. The Journal of Physical Chemistry B 2002, 106 (8) , 2041-2046. https://doi.org/10.1021/jp013255n
  90. Suyong Re. Enhanced Stability of Non-Proton-Transferred Clusters of Hydrated Hydrogen Fluoride HF(H2O)n (n = 1−7):  A Molecular Orbital Study. The Journal of Physical Chemistry A 2001, 105 (42) , 9725-9735. https://doi.org/10.1021/jp011003g
  91. Gregory K. Schenter,, Bruce C. Garrett, and, Donald G. Truhlar. The Role of Collective Solvent Coordinates and Nonequilibrium Solvation in Charge-Transfer Reactions. The Journal of Physical Chemistry B 2001, 105 (40) , 9672-9685. https://doi.org/10.1021/jp011981k
  92. Yves A. Mantz,, Franz M. Geiger,, Luisa T. Molina, and, Mario J. Molina, , Bernhardt L. Trout. First-Principles Theoretical Study of Molecular HCl Adsorption on a Hexagonal Ice (0001) Surface. The Journal of Physical Chemistry A 2001, 105 (29) , 7037-7046. https://doi.org/10.1021/jp010817u
  93. Giovanni Granucci,, James T. Hynes,, Philippe Millié, and, Thu-Hoa Tran-Thi. A Theoretical Investigation of Excited-State Acidity of Phenol and Cyanophenols. Journal of the American Chemical Society 2000, 122 (49) , 12243-12253. https://doi.org/10.1021/ja993730j
  94. Dongsup Kim and, Michael L. Klein. Ab Initio Molecular Dynamics Study of the Superacid System SbF5/HF Solution. The Journal of Physical Chemistry B 2000, 104 (43) , 10074-10079. https://doi.org/10.1021/jp002619t
  95. Simon P. Webb,, Pratul K. Agarwal, and, Sharon Hammes-Schiffer. Combining Electronic Structure Methods with the Calculation of Hydrogen Vibrational Wavefunctions:  Application to Hydride Transfer in Liver Alcohol Dehydrogenase. The Journal of Physical Chemistry B 2000, 104 (37) , 8884-8894. https://doi.org/10.1021/jp001635n
  96. Koji Ando, , James T. Hynes. Molecular Mechanism of HF Acid Ionization in Water:  An Electronic Structure−Monte Carlo Study. The Journal of Physical Chemistry A 1999, 103 (49) , 10398-10408. https://doi.org/10.1021/jp992481i
  97. R. I. Cukier. A Theory for the Rate Constant of a Dissociative Proton-Coupled Electron-Transfer Reaction. The Journal of Physical Chemistry A 1999, 103 (30) , 5989-5995. https://doi.org/10.1021/jp990329a
  98. Daniel E. Bacelo,, R. C. Binning, Jr., and, Yasuyuki Ishikawa. Ab Initio Monte Carlo Simulated Annealing Study of HCl(H2O)n (n = 3, 4) Clusters. The Journal of Physical Chemistry A 1999, 103 (24) , 4631-4640. https://doi.org/10.1021/jp9843003
  99. R. S. MacTaylor,, J. J. Gilligan,, D. J. Moody, and, A. W. Castleman, Jr.. Molecular Activation by Surface Coordination:  New Model for HCl Reactivity on Water−Ice Polar Stratospheric Clouds. The Journal of Physical Chemistry A 1999, 103 (21) , 4196-4201. https://doi.org/10.1021/jp984241t
  100. R. S. MacTaylor,, J. J. Gilligan,, D. J. Moody, and, A. W. Castleman, Jr.. Consideration of the Bimolecular Reaction Rates of D+(D2O)n with HCl. The Journal of Physical Chemistry A 1999, 103 (15) , 2655-2658. https://doi.org/10.1021/jp983611a
Load more citations

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

You’ve supercharged your research process with ACS and Mendeley!

STEP 1:
Click to create an ACS ID

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

OOPS

You have to login with your ACS ID befor you can login with your Mendeley account.

MENDELEY PAIRING EXPIRED
Your Mendeley pairing has expired. Please reconnect

This website uses cookies to improve your user experience. By continuing to use the site, you are accepting our use of cookies. Read the ACS privacy policy.

CONTINUE