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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)

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI: https://doi.org/10.1039/D0CP00700E · OSTI ID:1605609
ORCiD logo [1];  [2];  [3]; ORCiD logo [4];  [2];  [2]; ORCiD logo [5];  [5]; ORCiD logo [3]
  1. State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China, Physical Sciences Division
  2. State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China
  3. Physical Sciences Division, Pacific Northwest National Laboratory, Richland, USA
  4. Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, 04103 Leipzig, Germany
  5. State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China, Collaborative Innovation Center of Extreme Optics

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).

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI ID:
1605609
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Vol. 22 Journal Issue: 14; ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English
Citation Metrics:
Cited by: 14 works
Citation information provided by
Web of Science

References (65)

THE ISOLATION OF THE ICOSAHEDRAL B 12 H 12 -2 ION journal June 1960
Cyclodextrin-based supramolecular systems for drug delivery: Recent progress and future perspective journal August 2013
Cyclodextrin-based supramolecular architectures: Syntheses, structures, and applications for drug and gene delivery☆ journal June 2008
Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields journal November 2010
Lithium Closoboranes as Electrolytes in Solid Cathode Lithium Cells journal January 1980
Applications of Radiolabeled Boron Clusters to the Diagnosis and Treatment of Cancer journal December 1999
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions journal August 2011
Synthesis and Stability of Reactive Salts of Dodecafluoro- c loso -dodecaborate(2−) journal April 2003
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal December 1992
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
The Uses of Nuclear Disintegration in the Diagnosis and Treatment of Brain Tumor journal December 1951
A Two-Dimensional Spin-Crossover Coordination Polymer Exhibiting Interlayer Multiple C–H δ+ ···H δ− –B Dihydrogen Bonds journal November 2019
Superacidity of Boron Acids H 2 (B 12 X 12 ) (X=Cl, Br) journal April 2009
Electronic Structure and Stability of [B 12 X 12 ] 2– (X = F–At): A Combined Photoelectron Spectroscopic and Theoretical Study journal October 2017
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
Development of a low-temperature photoelectron spectroscopy instrument using an electrospray ion source and a cryogenically controlled ion trap journal July 2008
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions journal January 2011
Single Crystals of the Dodecaiodo-closo-dodecaborate Cs2[B12I12] · 2 CH3CN (≡ {Cs(NCCH3)}2[B12I12]) from Acetonitrile journal December 2001
Synthesis, Characterization, and Crystal Structures of Silylium Compounds of the Weakly Coordinating Dianion [B 12 Cl 12 ] 2− journal June 2010
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions journal January 1980
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
Synthesis, Crystal Structure, and Reactivity of the Strong Methylating Agent Me2B12Cl12 journal April 2010
Paving the Way towards Highly Stable and Practical Electrolytes for Rechargeable Magnesium Batteries journal October 2014
Evidence for an intrinsic binding force between dodecaborate dianions and receptors with hydrophobic binding pockets journal January 2016
Dihydrogen Bonding:  Structures, Energetics, and Dynamics journal July 2001
Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program
  • Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4 https://doi.org/10.1002/wcms.93
journal October 2011
The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations journal January 2018
Boron clusters as structural elements of novel liquid crystalline materials journal August 2013
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements journal October 1982
Microwave-Assisted Iodination: Synthesis of Heavily Iodinated 10-Vertex and 12-Vertex Boron Clusters journal July 2015
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules journal May 1995
Photoelectron spectroscopy and theoretical studies of anion–π interactions: binding strength and anion specificity journal January 2015
Host–Guest Inclusion Complexation of α-Cyclodextrin and Triiodide Examined Using UV–Vis Spectrophotometry journal March 2016
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes journal November 1994
Organic derivatives of closo-boranes: a new class of liquid crystal materials journal June 1999
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
A New Intermolecular Interaction:  UnconventionalHydrogen Bonds with Element−Hydride Bonds as ProtonAcceptor journal January 1996
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Carbon−Carbon Coupling of C(sp 3 )−F Bonds Using Alumenium Catalysis journal August 2009
Revealing Noncovalent Interactions journal May 2010
A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B 12 H 12 ] 2− journal April 2019
Multiwfn: A multifunctional wavefunction analyzer journal December 2011
The influence of polarization functions on molecular orbital hydrogenation energies journal January 1973
Synthesis and characterization of synthetically useful salts of the weakly-coordinating dianion [B12Cl12]2− journal January 2009
Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy journal January 2017
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities journal December 1998
Monoammoniate of Calcium Amidoborane: Synthesis, Structure, and Hydrogen-Storage Properties journal January 2012
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 journal May 1980
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Study of the N−H···H−B Dihydrogen Bond Including the Crystal Structure of BH 3 NH 3 by Neutron Diffraction journal July 1999
The electronic structure of an icosahedron of boron atoms
  • Longuet-Higgins, Hugh Christopher; Roberts, M. De V.
  • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 230, Issue 1180, p. 110-119 https://doi.org/10.1098/rspa.1955.0115
journal June 1955
Water Structure Recovery in Chaotropic Anion Recognition: High-Affinity Binding of Dodecaborate Clusters to γ-Cyclodextrin journal May 2015
Complexation of inorganic anions by β-cyclodextrin studied by polarography and 1 H NMR journal August 1993
Complexation of Polyoxometalates with Cyclodextrins journal March 2015
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
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements journal September 2007
Cyclodextrins in drug delivery: An updated review journal June 2005
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets journal April 1984
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density journal January 2017
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal October 1970
The Chaotropic Effect as an Assembly Motif in Chemistry journal September 2018
A Noncovalent Fluorescence Turn-on Strategy for Hypoxia Imaging journal January 2019
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
Binary twinned-icosahedral [B 21 H 18 ] interacts with cyclodextrins as a precedent for its complexation with other organic motifs journal January 2017