Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol–anion clusters

Zhang, Jian; Yang, Yan; Sun, Zhenrong; Wang, Xue-Bin

doi:10.1039/D0CP02892D

Title: Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol–anion clusters

Abstract

This work reveals the determinant factors for proton locations and electron coupled proton transfer (ECPT) in biologically relevant hydrogen bonded systems.

Authors:

Zhang, Jian ^[1]; Yang, Yan ^[2]; Sun, Zhenrong ^[2];

^[3]

Key Laboratory of Science and Technology of Eco-Textiles, Ministry of Education, College of Chemistry, Chemical Engineering and Biotechnology, Dong Hua University
State Key Laboratory of Precision Spectroscopy, and Department of Physics, East China Normal University, Shanghai 200062, China
Physical Sciences Division, Pacific Northwest National Laboratory, Richland, USA

Publication Date:: Wed Jul 29 00:00:00 EDT 2020

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

OSTI Identifier:: 1638301

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Volume: 22 Journal Issue: 29; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Zhang, Jian, Yang, Yan, Sun, Zhenrong, and Wang, Xue-Bin. Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol–anion clusters.  United Kingdom: N. p., 2020. 
Web.  doi:10.1039/D0CP02892D.

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                    Zhang, Jian, Yang, Yan, Sun, Zhenrong, & Wang, Xue-Bin. Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol–anion clusters.  United Kingdom.  https://doi.org/10.1039/D0CP02892D

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                    Zhang, Jian, Yang, Yan, Sun, Zhenrong, and Wang, Xue-Bin. Wed .  
"Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol–anion clusters".  United Kingdom.  https://doi.org/10.1039/D0CP02892D.

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@article{osti_1638301,

  title        = {Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol–anion clusters},

  author       = {Zhang, Jian and Yang, Yan and Sun, Zhenrong and Wang, Xue-Bin},

  abstractNote = {This work reveals the determinant factors for proton locations and electron coupled proton transfer (ECPT) in biologically relevant hydrogen bonded systems.},

  doi          = {10.1039/D0CP02892D},

  journal      = {Physical Chemistry Chemical Physics. PCCP},

  number       = 29,

  volume       = 22,

  place        = {United Kingdom},

  year         = {Wed Jul 29 00:00:00 EDT 2020},

  month        = {Wed Jul 29 00:00:00 EDT 2020}

}

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Title: Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol–anion clusters

Abstract

Citation Formats

Kinetic Method of Making Thermochemical Determinations: Advances and Applications journal, July 1998

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

Proton-Transfer Reaction Mass Spectrometry journal, March 2009

Density Functionals with Broad Applicability in Chemistry journal, February 2008

Multiwfn: A multifunctional wavefunction analyzer journal, December 2011

Formation of (HCOO – )(H 2 SO 4 ) Anion Clusters: Violation of Gas-Phase Acidity Predictions journal, August 2017

IR Spectroscopy of Protonation in Benzene–Water Nanoclusters: Hydronium, Zundel, and Eigen at a Hydrophobic Interface journal, July 2012

Anion Binding of One-, Two-, and Three-Armed Thiourea Receptors Examined via Photoelectron Spectroscopy and Quantum Computations journal, October 2016

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg journal, January 1985

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities journal, December 1998

Anion A – • HX Clusters with Reduced Electron Binding Energies: Proton vs Hydrogen Atom Relocation upon Electron Detachment journal, November 2014

Size Dependence of Intracluster Proton Transfer of Phenol−(H 2 O) n ( n = 1−4) Cations journal, January 1996

Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron–Proton Transfer journal, October 2015

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Basis Set Exchange: A Community Database for Computational Sciences journal, March 2007

On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions journal, December 2006

Communication: Vibrational spectroscopy of atmospherically relevant acid cluster anions: Bisulfate versus nitrate core structures journal, June 2012

Einige Bemerkungen über den Begriff der Säuren und Basen journal, January 1923

Quantum Structure of the Intermolecular Proton Bond journal, April 2007

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions journal, January 1980

Proton transfer: It’s a stringent process journal, September 2000

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal, July 2007

Structures of Heterogeneous Proton-Bond Dimers with a High Dipole Moment Monomer: Covalent vs Electrostatic Interactions journal, May 2006

The structure of protonated acetone and its dimer: infrared photodissociation spectroscopy from 800 to 4000 cm −1 journal, January 2008

Proton location in (CH3)3N-H+-(CH3OH)n: A theoretical and infrared spectroscopic study journal, June 2013

The kinetic method of making thermochemical determinations journal, February 1999

A Dianionic Phosphorane Intermediate and Transition States in an Associative A N +D N Mechanism for the RibonucleaseA Hydrolysis Reaction journal, March 2009

Probing Orientation-Specific Charge–Dipole Interactions between Hexafluoroisopropanol and Halides: A Joint Photoelectron Spectroscopy and Theoretical Study journal, February 2020

The electronic structure and electron affinities of higher chlorine oxide radicals ClOx (x=2–4) from photoelectron spectroscopy of ClOx− anions journal, December 2000

Study of halogen–carbon dioxide clusters and the fluoroformyloxyl radical by photodetachment of X − (CO 2 ) (X=I,Cl,Br) and FCO − 2 journal, March 1995

Spectroscopic snapshots of the proton-transfer mechanism in water journal, December 2016

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals? journal, February 2008

Sulfuric acid and aromatic carboxylate clusters H2SO4·ArCOO−: Structures, properties, and their relevance to the initial aerosol nucleation journal, May 2019

Negative Ion Photoelectron Spectroscopy Reveals Thermodynamic Advantage of Organic Acids in Facilitating Formation of Bisulfate Ion Clusters: Atmospheric Implications journal, February 2013

Brønsted Acids in Ionic Liquids: Fundamentals, Organic Reactions, and Comparisons journal, October 2007

Photodetachment and theoretical study of free and water-solvated nitrate anions, NO3−(H2O)n (n=0–6) journal, January 2002

Direct Observation of Hierarchic Molecular Interactions Critical to Biogenic Aerosol Formation journal, July 2018

Spectroscopic evidence for intact carbonic acid stabilized by halide anions in the gas phase journal, January 2020

Kinetic Method of Making Thermochemical Determinations: Advances and Applications
journal, July 1998

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

Proton-Transfer Reaction Mass Spectrometry
journal, March 2009

Density Functionals with Broad Applicability in Chemistry
journal, February 2008

Multiwfn: A multifunctional wavefunction analyzer
journal, December 2011

Formation of (HCOO ^– )(H ₂ SO ₄ ) Anion Clusters: Violation of Gas-Phase Acidity Predictions
journal, August 2017

IR Spectroscopy of Protonation in Benzene–Water Nanoclusters: Hydronium, Zundel, and Eigen at a Hydrophobic Interface
journal, July 2012

Anion Binding of One-, Two-, and Three-Armed Thiourea Receptors Examined via Photoelectron Spectroscopy and Quantum Computations
journal, October 2016

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
journal, January 1985

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998

Anion A ^– • HX Clusters with Reduced Electron Binding Energies: Proton vs Hydrogen Atom Relocation upon Electron Detachment
journal, November 2014

Size Dependence of Intracluster Proton Transfer of Phenol−(H ₂ O) _n ( n = 1−4) Cations
journal, January 1996

Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron–Proton Transfer
journal, October 2015

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Development of a low-temperature photoelectron spectroscopy instrument using an electrospray ion source and a cryogenically controlled ion trap
journal, July 2008

Basis Set Exchange: A Community Database for Computational Sciences
journal, March 2007

On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions
journal, December 2006

Communication: Vibrational spectroscopy of atmospherically relevant acid cluster anions: Bisulfate versus nitrate core structures
journal, June 2012

Einige Bemerkungen über den Begriff der Säuren und Basen
journal, January 1923

Quantum Structure of the Intermolecular Proton Bond
journal, April 2007

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

Proton transfer: It’s a stringent process
journal, September 2000

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007

Structures of Heterogeneous Proton-Bond Dimers with a High Dipole Moment Monomer: Covalent vs Electrostatic Interactions
journal, May 2006

The structure of protonated acetone and its dimer: infrared photodissociation spectroscopy from 800 to 4000 cm ⁻¹
journal, January 2008

Proton location in (CH3)3N-H+-(CH3OH)n: A theoretical and infrared spectroscopic study
journal, June 2013

The kinetic method of making thermochemical determinations
journal, February 1999

A Dianionic Phosphorane Intermediate and Transition States in an Associative A _N +D _N Mechanism for the RibonucleaseA Hydrolysis Reaction
journal, March 2009

Probing Orientation-Specific Charge–Dipole Interactions between Hexafluoroisopropanol and Halides: A Joint Photoelectron Spectroscopy and Theoretical Study
journal, February 2020

The electronic structure and electron affinities of higher chlorine oxide radicals ClOx (x=2–4) from photoelectron spectroscopy of ClOx− anions
journal, December 2000

Study of halogen–carbon dioxide clusters and the fluoroformyloxyl radical by photodetachment of X ⁻ (CO ₂ ) (X=I,Cl,Br) and FCO ⁻ ₂
journal, March 1995

Spectroscopic snapshots of the proton-transfer mechanism in water
journal, December 2016

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?
journal, February 2008

Sulfuric acid and aromatic carboxylate clusters H2SO4·ArCOO−: Structures, properties, and their relevance to the initial aerosol nucleation
journal, May 2019

Negative Ion Photoelectron Spectroscopy Reveals Thermodynamic Advantage of Organic Acids in Facilitating Formation of Bisulfate Ion Clusters: Atmospheric Implications
journal, February 2013

Brønsted Acids in Ionic Liquids: Fundamentals, Organic Reactions, and Comparisons
journal, October 2007

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journal, January 2002

Direct Observation of Hierarchic Molecular Interactions Critical to Biogenic Aerosol Formation
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