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)
Abstract
We report a joint negative ion photoelectron spectroscopy and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin- closo -dodecaborate dianion complexes, χ-CD·B 12 X 12 2− (χ = α, β, γ; X = H, F).
- Authors:
-
- State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China, Physical Sciences Division
- State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China
- Physical Sciences Division, Pacific Northwest National Laboratory, Richland, USA
- Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, 04103 Leipzig, Germany
- State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China, Collaborative Innovation Center of Extreme Optics
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1605609
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP (Print)
- Additional Journal Information:
- Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 22 Journal Issue: 14; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
Citation Formats
Li, Zhipeng, Jiang, Yanrong, Yuan, Qinqin, Warneke, Jonas, Hu, Zhubin, Yang, Yan, Sun, Haitao, Sun, Zhenrong, and Wang, Xue-Bin. 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). United Kingdom: N. p., 2020.
Web. doi:10.1039/D0CP00700E.
Li, Zhipeng, Jiang, Yanrong, Yuan, Qinqin, Warneke, Jonas, Hu, Zhubin, Yang, Yan, Sun, Haitao, Sun, Zhenrong, & Wang, Xue-Bin. 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). United Kingdom. https://doi.org/10.1039/D0CP00700E
Li, Zhipeng, Jiang, Yanrong, Yuan, Qinqin, Warneke, Jonas, Hu, Zhubin, Yang, Yan, Sun, Haitao, Sun, Zhenrong, and Wang, Xue-Bin. Wed .
"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)". United Kingdom. https://doi.org/10.1039/D0CP00700E.
@article{osti_1605609,
title = {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)},
author = {Li, Zhipeng and Jiang, Yanrong and Yuan, Qinqin and Warneke, Jonas and Hu, Zhubin and Yang, Yan and Sun, Haitao and Sun, Zhenrong and Wang, Xue-Bin},
abstractNote = {We report a joint negative ion photoelectron spectroscopy and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin- closo -dodecaborate dianion complexes, χ-CD·B 12 X 12 2− (χ = α, β, γ; X = H, F).},
doi = {10.1039/D0CP00700E},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 14,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {4}
}
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Works referenced in this record:
THE ISOLATION OF THE ICOSAHEDRAL B 12 H 12 -2 ION
journal, June 1960
- Pitochelli, Anthony R.; Hawthorne, Frederick M.
- Journal of the American Chemical Society, Vol. 82, Issue 12
Cyclodextrin-based supramolecular systems for drug delivery: Recent progress and future perspective
journal, August 2013
- Zhang, Jianxiang; Ma, Peter X.
- Advanced Drug Delivery Reviews, Vol. 65, Issue 9
Cyclodextrin-based supramolecular architectures: Syntheses, structures, and applications for drug and gene delivery☆
journal, June 2008
- Li, J.; Loh, X.
- Advanced Drug Delivery Reviews, Vol. 60, Issue 9
Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields
journal, November 2010
- Korth, Martin
- Journal of Chemical Theory and Computation, Vol. 6, Issue 12
Lithium Closoboranes as Electrolytes in Solid Cathode Lithium Cells
journal, January 1980
- Johnson, Jack W.
- Journal of The Electrochemical Society, Vol. 127, Issue 7
Applications of Radiolabeled Boron Clusters to the Diagnosis and Treatment of Cancer
journal, December 1999
- Hawthorne, M. Frederick; Maderna, Andreas
- Chemical Reviews, Vol. 99, Issue 12
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
journal, August 2011
- Papajak, Ewa; Zheng, Jingjing; Xu, Xuefei
- Journal of Chemical Theory and Computation, Vol. 7, Issue 10
Synthesis and Stability of Reactive Salts of Dodecafluoro- c loso -dodecaborate(2−)
journal, April 2003
- Ivanov, Sergei V.; Miller, Susie M.; Anderson, Oren P.
- Journal of the American Chemical Society, Vol. 125, Issue 16
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992
- Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
- Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation
journal, June 2019
- Li, Zhipeng; Hu, Zhubin; Jiang, Yanrong
- The Journal of Chemical Physics, Vol. 150, Issue 24
The Uses of Nuclear Disintegration in the Diagnosis and Treatment of Brain Tumor
journal, December 1951
- Sweet, William H.
- New England Journal of Medicine, Vol. 245, Issue 23
A Two-Dimensional Spin-Crossover Coordination Polymer Exhibiting Interlayer Multiple C–H δ+ ···H δ− –B Dihydrogen Bonds
journal, November 2019
- Xue, Jin-Peng; Wu, Wen-Jie; Li, Quan-Song
- Inorganic Chemistry, Vol. 58, Issue 23
Superacidity of Boron Acids H 2 (B 12 X 12 ) (X=Cl, Br)
journal, April 2009
- Avelar, Amy; Tham, Fook S.; Reed, Christopher A.
- Angewandte Chemie International Edition, Vol. 48, Issue 19
Electronic Structure and Stability of [B 12 X 12 ] 2– (X = F–At): A Combined Photoelectron Spectroscopic and Theoretical Study
journal, October 2017
- Warneke, Jonas; Hou, Gao-Lei; Aprà, Edoardo
- Journal of the American Chemical Society, Vol. 139, Issue 41
Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
journal, May 2010
- Hohenstein, Edward G.; Sherrill, C. David
- The Journal of Chemical Physics, Vol. 132, Issue 18
Development of a low-temperature photoelectron spectroscopy instrument using an electrospray ion source and a cryogenically controlled ion trap
journal, July 2008
- Wang, Xue-Bin; Wang, Lai-Sheng
- Review of Scientific Instruments, Vol. 79, Issue 7
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
journal, January 2011
- Goerigk, Lars; Grimme, Stefan
- Physical Chemistry Chemical Physics, Vol. 13, Issue 14
Single Crystals of the Dodecaiodo-closo-dodecaborate Cs2[B12I12] · 2 CH3CN (≡ {Cs(NCCH3)}2[B12I12]) from Acetonitrile
journal, December 2001
- Tiritiris, Ioannis; Schleid, Thomas
- Zeitschrift für anorganische und allgemeine Chemie, Vol. 627, Issue 12
Synthesis, Characterization, and Crystal Structures of Silylium Compounds of the Weakly Coordinating Dianion [B 12 Cl 12 ] 2−
journal, June 2010
- Kessler, Mathias; Knapp, Carsten; Sagawe, Vanessa
- Inorganic Chemistry, Vol. 49, Issue 11
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980
- Krishnan, R.; Binkley, J. S.; Seeger, R.
- The Journal of Chemical Physics, Vol. 72, Issue 1
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
- Zhao, Yan; Truhlar, Donald G.
- Theoretical Chemistry Accounts, Vol. 120, Issue 1-3
Synthesis, Crystal Structure, and Reactivity of the Strong Methylating Agent Me2B12Cl12
journal, April 2010
- Bolli, Christoph; Derendorf, Janis; Keßler, Mathias
- Angewandte Chemie International Edition, Vol. 49, Issue 20
Paving the Way towards Highly Stable and Practical Electrolytes for Rechargeable Magnesium Batteries
journal, October 2014
- Tutusaus, Oscar; Mohtadi, Rana
- ChemElectroChem, Vol. 2, Issue 1
Evidence for an intrinsic binding force between dodecaborate dianions and receptors with hydrophobic binding pockets
journal, January 2016
- Warneke, Jonas; Jenne, Carsten; Bernarding, Johannes
- Chemical Communications, Vol. 52, Issue 37
Dihydrogen Bonding: Structures, Energetics, and Dynamics
journal, July 2001
- Custelcean, Radu; Jackson, James E.
- Chemical Reviews, Vol. 101, Issue 7
Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program
journal, October 2011
- Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations
journal, January 2018
- Lefebvre, Corentin; Khartabil, Hassan; Boisson, Jean-Charles
- ChemPhysChem, Vol. 19, Issue 6
Boron clusters as structural elements of novel liquid crystalline materials
journal, August 2013
- Ringstrand, Bryan
- Liquid Crystals Today, Vol. 22, Issue 2
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
journal, October 1982
- Francl, Michelle M.; Pietro, William J.; Hehre, Warren J.
- The Journal of Chemical Physics, Vol. 77, Issue 7, p. 3654-3665
Microwave-Assisted Iodination: Synthesis of Heavily Iodinated 10-Vertex and 12-Vertex Boron Clusters
journal, July 2015
- Juhasz, Marcus A.; Matheson, Graham R.; Chang, Paul S.
- Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry, Vol. 46, Issue 4
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
journal, May 1995
- Cornell, Wendy D.; Cieplak, Piotr; Bayly, Christopher I.
- Journal of the American Chemical Society, Vol. 117, Issue 19
Photoelectron spectroscopy and theoretical studies of anion–π interactions: binding strength and anion specificity
journal, January 2015
- Zhang, Jian; Zhou, Bin; Sun, Zhen-Rong
- Physical Chemistry Chemical Physics, Vol. 17, Issue 5
Host–Guest Inclusion Complexation of α-Cyclodextrin and Triiodide Examined Using UV–Vis Spectrophotometry
journal, March 2016
- Pursell, Janet L.; Pursell, Christopher J.
- The Journal of Physical Chemistry A, Vol. 120, Issue 13
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
journal, November 1994
- Jeziorski, Bogumil; Moszynski, Robert; Szalewicz, Krzysztof
- Chemical Reviews, Vol. 94, Issue 7
Organic derivatives of closo-boranes: a new class of liquid crystal materials
journal, June 1999
- Kaszynski, Piotr; G. Douglass, Andrew
- Journal of Organometallic Chemistry, Vol. 581, Issue 1-2
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
A New Intermolecular Interaction: UnconventionalHydrogen Bonds with Element−Hydride Bonds as ProtonAcceptor
journal, January 1996
- Crabtree, Robert H.; Siegbahn, Per E. M.; Eisenstein, Odile
- Accounts of Chemical Research, Vol. 29, Issue 7
Effect of the damping function in dispersion corrected density functional theory
journal, March 2011
- Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
- Journal of Computational Chemistry, Vol. 32, Issue 7
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Carbon−Carbon Coupling of C(sp 3 )−F Bonds Using Alumenium Catalysis
journal, August 2009
- Gu, Weixing; Haneline, Mason R.; Douvris, Christos
- Journal of the American Chemical Society, Vol. 131, Issue 31
Revealing Noncovalent Interactions
journal, May 2010
- Johnson, Erin R.; Keinan, Shahar; Mori-Sánchez, Paula
- Journal of the American Chemical Society, Vol. 132, Issue 18
A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B 12 H 12 ] 2−
journal, April 2019
- Aprà, Edoardo; Warneke, Jonas; Xantheas, Sotiris S.
- The Journal of Chemical Physics, Vol. 150, Issue 16
Multiwfn: A multifunctional wavefunction analyzer
journal, December 2011
- Lu, Tian; Chen, Feiwu
- Journal of Computational Chemistry, Vol. 33, Issue 5
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973
- Hariharan, P. C.; Pople, J. A.
- Theoretica Chimica Acta, Vol. 28, Issue 3
Synthesis and characterization of synthetically useful salts of the weakly-coordinating dianion [B12Cl12]2−
journal, January 2009
- Geis, Vanessa; Guttsche, Kristin; Knapp, Carsten
- Dalton Transactions, Issue 15
Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy
journal, January 2017
- Wang, Xue-Bin
- The Journal of Physical Chemistry A, Vol. 121, Issue 7
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998
- Tozer, David J.; Handy, Nicholas C.
- The Journal of Chemical Physics, Vol. 109, Issue 23
Monoammoniate of Calcium Amidoborane: Synthesis, Structure, and Hydrogen-Storage Properties
journal, January 2012
- Chua, Yong Shen; Wu, Hui; Zhou, Wei
- Inorganic Chemistry, Vol. 51, Issue 3
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
journal, May 1980
- McLean, A. D.; Chandler, G. S.
- The Journal of Chemical Physics, Vol. 72, Issue 10, p. 5639-5648
Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999
- Adamo, Carlo; Barone, Vincenzo
- The Journal of Chemical Physics, Vol. 110, Issue 13
Study of the N−H···H−B Dihydrogen Bond Including the Crystal Structure of BH 3 NH 3 by Neutron Diffraction
journal, July 1999
- Klooster, Wim T.; Koetzle, Thomas F.; Siegbahn, Per E. M.
- Journal of the American Chemical Society, Vol. 121, Issue 27
Water Structure Recovery in Chaotropic Anion Recognition: High-Affinity Binding of Dodecaborate Clusters to γ-Cyclodextrin
journal, May 2015
- Assaf, Khaleel I.; Ural, Merve S.; Pan, Fangfang
- Angewandte Chemie International Edition, Vol. 54, Issue 23
Complexation of inorganic anions by β-cyclodextrin studied by polarography and 1 H NMR
journal, August 1993
- Taraszewska, J.; Wójcik, J.
- Supramolecular Chemistry, Vol. 2, Issue 4
Complexation of Polyoxometalates with Cyclodextrins
journal, March 2015
- Wu, Yilei; Shi, Rufei; Wu, Yi-Lin
- Journal of the American Chemical Society, Vol. 137, Issue 12
Silver-Free Activation of Ligated Gold(I) Chlorides: The Use of [Me 3 NB 12 Cl 11 ] − as a Weakly Coordinating Anion in Homogeneous Gold Catalysis
journal, November 2014
- Wegener, Michael; Huber, Florian; Bolli, Christoph
- Chemistry - A European Journal, Vol. 21, Issue 3
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
journal, September 2007
- Stewart, James J. P.
- Journal of Molecular Modeling, Vol. 13, Issue 12
Cyclodextrins in drug delivery: An updated review
journal, June 2005
- Challa, Rajeswari; Ahuja, Alka; Ali, Javed
- AAPS PharmSciTech, Vol. 6, Issue 2
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
journal, April 1984
- Frisch, Michael J.; Pople, John A.; Binkley, J. Stephen
- The Journal of Chemical Physics, Vol. 80, Issue 7
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
journal, January 2017
- Lefebvre, Corentin; Rubez, Gaëtan; Khartabil, Hassan
- Physical Chemistry Chemical Physics, Vol. 19, Issue 27
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970
- Boys, S.F.; Bernardi, F.
- Molecular Physics, Vol. 19, Issue 4, p. 553-566
The Chaotropic Effect as an Assembly Motif in Chemistry
journal, September 2018
- Assaf, Khaleel I.; Nau, Werner M.
- Angewandte Chemie International Edition, Vol. 57, Issue 43
A Noncovalent Fluorescence Turn-on Strategy for Hypoxia Imaging
journal, January 2019
- Geng, Wen-Chao; Jia, Shaorui; Zheng, Zhe
- Angewandte Chemie, Vol. 131, Issue 8
Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
journal, October 1983
- Clark, Timothy; Chandrasekhar, Jayaraman; Spitznagel, G�nther W.
- Journal of Computational Chemistry, Vol. 4, Issue 3
Binary twinned-icosahedral [B 21 H 18 ] − interacts with cyclodextrins as a precedent for its complexation with other organic motifs
journal, January 2017
- Eyrilmez, Saltuk M.; Bernhardt, Eduard; Dávalos, Juan Z.
- Physical Chemistry Chemical Physics, Vol. 19, Issue 19