Highly Structured Water Networks in Microhydrated Dodecaborate Clusters

Jiang, Yanrong; Cai, Zhaojie; Yuan, Qinqin; Cao, Wenjin; Hu, Zhubin; Sun, Haitao; Wang, Xue-Bin; Sun, Zhenrong

doi:10.1021/acs.jpclett.2c03537

Title: Highly Structured Water Networks in Microhydrated Dodecaborate Clusters

Abstract

Here, we report a combined photoelectron spectroscopy and theoretical investigation of a series of size-selected hydrated closo-dodecaborate clusters B₁₂X₁₂^2–·nH₂O (X = H, F, or I; n = 1–6). Distinct structural arrangements of water clusters from monomer to hexamer can be achieved by using different B₁₂X₁₂^2– bases, illustrating the evident solute specificity. Because B–H···H–O dihydrogen bonds are stronger than O···H–O hydrogen bonds in water, the added water molecules are arranged in a unified binding mode by forming highly structured water networks manipulated by B₁₂H₁₂^2–. As a comparison, the hydrated B₁₂F₁₂^2– clusters display similar water evolution for n values of 1 and 2 but different binding modes for larger clusters, while water networks in B₁₂I₁₂^2– share similarities with the free water clusters. This finding provides a consistent picture of the structural diversity of hydrogen bonding networks in microhydrated dodecaborates and a molecular-level understanding of microsolvation dynamics in aqueous borate chemistry.

Authors:

Jiang, Yanrong ^[1]; Cai, Zhaojie ^[2]; Yuan, Qinqin ^[3];

^[1]; Hu, Zhubin ^[2];

^[4];

^[3]; Sun, Zhenrong ^[1]

East China Normal University (ECNU), Shanghai (China); Shanxi University, Taiyuan (China)
East China Normal University (ECNU), Shanghai (China)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
East China Normal University (ECNU), Shanghai (China); Shanxi University, Taiyuan (China); New York University Shanghai (China)

Publication Date:: Wed Dec 14 00:00:00 EST 2022

Research Org.:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; National Natural Science Foundation of China (NSFC); Shanghai Rising-Star Program

OSTI Identifier:: 1907812

Report Number(s):: PNNL-SA-179086
Journal ID: ISSN 1948-7185

Grant/Contract Number:: AC05-76RL01830; 12274128; 12034008; 11727810; 21QA1402600

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry Letters

Additional Journal Information:: Journal Volume: 13; Journal Issue: 50; Journal ID: ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Jiang, Yanrong, Cai, Zhaojie, Yuan, Qinqin, Cao, Wenjin, Hu, Zhubin, Sun, Haitao, Wang, Xue-Bin, and Sun, Zhenrong. Highly Structured Water Networks in Microhydrated Dodecaborate Clusters.  United States: N. p., 2022. 
Web.  doi:10.1021/acs.jpclett.2c03537.

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                    Jiang, Yanrong, Cai, Zhaojie, Yuan, Qinqin, Cao, Wenjin, Hu, Zhubin, Sun, Haitao, Wang, Xue-Bin, & Sun, Zhenrong. Highly Structured Water Networks in Microhydrated Dodecaborate Clusters.  United States.  https://doi.org/10.1021/acs.jpclett.2c03537

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                    Jiang, Yanrong, Cai, Zhaojie, Yuan, Qinqin, Cao, Wenjin, Hu, Zhubin, Sun, Haitao, Wang, Xue-Bin, and Sun, Zhenrong. Wed .  
"Highly Structured Water Networks in Microhydrated Dodecaborate Clusters".  United States.  https://doi.org/10.1021/acs.jpclett.2c03537.  https://www.osti.gov/servlets/purl/1907812.

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@article{osti_1907812,

  title        = {Highly Structured Water Networks in Microhydrated Dodecaborate Clusters},

  author       = {Jiang, Yanrong and Cai, Zhaojie and Yuan, Qinqin and Cao, Wenjin and Hu, Zhubin and Sun, Haitao and Wang, Xue-Bin and Sun, Zhenrong},

  abstractNote = {Here, we report a combined photoelectron spectroscopy and theoretical investigation of a series of size-selected hydrated closo-dodecaborate clusters B12X122–·nH2O (X = H, F, or I; n = 1–6). Distinct structural arrangements of water clusters from monomer to hexamer can be achieved by using different B12X122– bases, illustrating the evident solute specificity. Because B–H···H–O dihydrogen bonds are stronger than O···H–O hydrogen bonds in water, the added water molecules are arranged in a unified binding mode by forming highly structured water networks manipulated by B12H122–. As a comparison, the hydrated B12F122– clusters display similar water evolution for n values of 1 and 2 but different binding modes for larger clusters, while water networks in B12I122– share similarities with the free water clusters. This finding provides a consistent picture of the structural diversity of hydrogen bonding networks in microhydrated dodecaborates and a molecular-level understanding of microsolvation dynamics in aqueous borate chemistry.},

  doi          = {10.1021/acs.jpclett.2c03537},

  journal      = {Journal of Physical Chemistry Letters},

  number       = 50,

  volume       = 13,

  place        = {United States},

  year         = {Wed Dec 14 00:00:00 EST 2022},

  month        = {Wed Dec 14 00:00:00 EST 2022}

}

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Title: Highly Structured Water Networks in Microhydrated Dodecaborate Clusters

Abstract

Citation Formats

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Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube journal, October 2020

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal, April 2010

Infrared spectroscopy of neutral water clusters at finite temperature: Evidence for a noncyclic pentamer journal, June 2020

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal, January 2005

Effect of the damping function in dispersion corrected density functional theory journal, March 2011

Gaseous cyclodextrin- closo -dodecaborate complexes χCD·B 12 X 12 2− (χ = α, β, and γ; X = F, Cl, Br, and I): electronic structures and intramolecular interactions journal, January 2021

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions journal, January 2019

An Evaluation of Harmonic Vibrational Frequency Scale Factors journal, November 2007

A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B 12 H 12 ] 2− journal, April 2019

Interactions between macromolecules and ions: the Hofmeister series journal, December 2006

Water-mediated ion-ion interactions are enhanced at the water vapor-liquid interface journal, June 2014

Water: From Clusters to the Bulk journal, May 2001

How Anion Chaotrope Changes the Local Structure of Water: Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCN – Water Clusters journal, September 2015

Boron clusters as broadband membrane carriers journal, March 2022

Toward reliable density functional methods without adjustable parameters: The PBE0 model journal, April 1999

Interesting fluorine anion water clusters [F−·(H2O)n] in metal complex crystals journal, January 2018

Formation of Cyclic Water Hexamer in Liquid Helium: The Smallest Piece of Ice journal, January 2000

Software update: the ORCA program system, version 4.0: Software update journal, July 2017

CHEMISTRY: Getting Specific About Specific Ion Effects journal, February 2008

Water Structure Recovery in Chaotropic Anion Recognition: High-Affinity Binding of Dodecaborate Clusters to γ-Cyclodextrin journal, May 2015

Water structure of a hydrophobic protein at atomic resolution: Pentagon rings of water molecules in crystals of crambin journal, October 1984

From nonpeptide toward noncarbon protease inhibitors: Metallacarboranes as specific and potent inhibitors of HIV protease journal, October 2005

Natural triple excitations in local coupled cluster calculations with pair natural orbitals journal, October 2013

Highly structured water network in crystals of a deoxydinucleoside–drug complex journal, November 1980

Water Structures in Ion-Exchange Resin Particles: Solvation Dynamics of Nile Blue A journal, December 2000

The Hydrophobic Effect Revisited-Studies with Supramolecular Complexes Imply High-Energy Water as a Noncovalent Driving Force journal, July 2014

Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters journal, January 2022

Ions from the Hofmeister series and osmolytes: effects on proteins in solution and in the crystallization process journal, November 2004

The Chaotropic Effect as an Assembly Motif in Chemistry journal, September 2018

How Ions Affect the Structure of Water journal, October 2002

Effect of Ions on the Structure of Water: Structure Making and Breaking journal, March 2009

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
journal, March 2009

Experiments and Simulations of Ion-Enhanced Interfacial Chemistry on Aqueous NaCl Aerosols
journal, April 2000

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
journal, June 2017

Structure Optimisation of Large Transition‐Metal Complexes with Extended Tight‐Binding Methods
journal, August 2019

Is Iodate a Strongly Hydrated Cation?
journal, October 2011

Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21
journal, October 2021

Specific Ion Effects at the Air/Water Interface
journal, April 2006

Infrared Spectrum of a Molecular Ice Cube: The S4 and D2d Water Octamers in Benzene-(Water)8
journal, June 1997

Observation of Large Water-Cluster Anions with Surface-Bound Excess Electrons
journal, January 2005

Electronic Structure and Stability of [B ₁₂ X ₁₂ ] ^2– (X = F–At): A Combined Photoelectron Spectroscopic and Theoretical Study
journal, October 2017

A more unified picture for the thermodynamics of nucleic acid duplex melting: A characterization by calorimetric and volumetric techniques
journal, July 1999

Hydrated Electron Dynamics: From Clusters to Bulk
journal, October 2004

Theoretical calculation of relative binding affinity in host-guest systems.
journal, February 1986

Structure and Dynamics of Dodecaborate Clusters in Water
journal, April 2012

Mixed electron-ion-water transfer in macromolecular radicals for metal-free aqueous batteries
journal, May 2021

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

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
journal, July 2010

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

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

Spectroscopic Determination of the OH- Solvation Shell in the OH-middle dot(H2O)n Clusters
journal, January 2003

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
journal, March 2014

Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin- closo -dodecaborate anion complexes χ-CD·B ₁₂ X ₁₂ ²⁻ (χ = α, β, γ; X = H, F)
journal, January 2020

General Principles and Strategies for Salting-Out Informed by the Hofmeister Series
journal, August 2017

Evidence for an intrinsic binding force between dodecaborate dianions and receptors with hydrophobic binding pockets
journal, January 2016

Dynamics of Water Molecules in Aqueous Solvation Shells
journal, March 2001

Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube
journal, October 2020

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

Infrared spectroscopy of neutral water clusters at finite temperature: Evidence for a noncyclic pentamer
journal, June 2020

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

Gaseous cyclodextrin- closo -dodecaborate complexes χCD·B ₁₂ X ₁₂ ²⁻ (χ = α, β, and γ; X = F, Cl, Br, and I): electronic structures and intramolecular interactions
journal, January 2021

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
journal, January 2019

An Evaluation of Harmonic Vibrational Frequency Scale Factors
journal, November 2007

A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B ₁₂ H ₁₂ ] ²⁻
journal, April 2019

Interactions between macromolecules and ions: the Hofmeister series
journal, December 2006

Water-mediated ion-ion interactions are enhanced at the water vapor-liquid interface
journal, June 2014

Water: From Clusters to the Bulk
journal, May 2001

How Anion Chaotrope Changes the Local Structure of Water: Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCN ^– Water Clusters
journal, September 2015

Boron clusters as broadband membrane carriers
journal, March 2022

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

Interesting fluorine anion water clusters [F⁻·(H₂O)_n] in metal complex crystals
journal, January 2018

Formation of Cyclic Water Hexamer in Liquid Helium: The Smallest Piece of Ice
journal, January 2000

Software update: the ORCA program system, version 4.0: Software update
journal, July 2017

CHEMISTRY: Getting Specific About Specific Ion Effects
journal, February 2008

Water Structure Recovery in Chaotropic Anion Recognition: High-Affinity Binding of Dodecaborate Clusters to γ-Cyclodextrin
journal, May 2015

Water structure of a hydrophobic protein at atomic resolution: Pentagon rings of water molecules in crystals of crambin
journal, October 1984

From nonpeptide toward noncarbon protease inhibitors: Metallacarboranes as specific and potent inhibitors of HIV protease
journal, October 2005

Natural triple excitations in local coupled cluster calculations with pair natural orbitals
journal, October 2013

Highly structured water network in crystals of a deoxydinucleoside–drug complex
journal, November 1980

Water Structures in Ion-Exchange Resin Particles: Solvation Dynamics of Nile Blue A
journal, December 2000

The Hydrophobic Effect Revisited-Studies with Supramolecular Complexes Imply High-Energy Water as a Noncovalent Driving Force
journal, July 2014

Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters
journal, January 2022

Ions from the Hofmeister series and osmolytes: effects on proteins in solution and in the crystallization process
journal, November 2004

The Chaotropic Effect as an Assembly Motif in Chemistry
journal, September 2018

How Ions Affect the Structure of Water
journal, October 2002

Effect of Ions on the Structure of Water: Structure Making and Breaking
journal, March 2009