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Title: Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase

Abstract

closo-Borate anions [closo-BnXn]2– are part of the most famous textbook examples of polyhedral compounds. Substantial differences in their reactivity and interactions with other compounds depending on the substituent X and cluster size n have been recognized, which favor specific closo-borates for different applications in cancer treatment, chemical synthesis, and materials science. Surprisingly, a fundamental understanding of the molecular properties underlying these differences is lacking. In this paper, we report our study comparing the electronic structure and reactivity of closo-borate anions [closo-BnXn]2– (X = Cl, Br, I, n = 10, 11, 12 in all combinations) in the gas phase and in solution. We investigated the free dianions and the ion pairs [nBu4N]+[closo-BnXn]2– by gas phase anion photoelectron spectroscopy accompanied by theoretical investigations. Strong similarities in electronic structures for n = 10 and 11 were observed, while n = 12 clusters were different. A systematic picture of the development in electronic stability along the dimension X is derived. Collision induced dissociation shows that fragmentation of the free dianions is mainly dependent on the substituent X and gives access to a large variety of boron-rich molecular ions. Fragmentation of the ion pair depends strongly on n. The results reflect the high chemical stabilitymore » of clusters with n = 10 and 12, while those with n = 11 are much more prone to dissociation. We bridge our study to the condensed phase by performing comparative electrochemistry and reactivity studies on closo-borates in solution. The trends found at the molecular level are also reflected in the condensed-phase properties. We discuss how the gas phase values allow evaluation of the influence of the condensed phase on the electronic stability of closo-borates. A synthetic method via an oxidation/chlorination reaction yielding [closo-B10Cl10]2– from highly chlorinated {closo-B11} clusters is introduced, which underlines the intrinsically high reactivity of the {closo-B11} cage.« less

Authors:
ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [3];  [2];  [2];  [2];  [2]; ORCiD logo [1];  [3]; ORCiD logo [1]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [1]; ORCiD logo [2]
+ Show Author Affiliations
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Julius-Maximilians-Universität Würzburg (Germany)
  3. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
  4. Purdue Univ., West Lafayette, IN (United States)
  5. Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Univ. of Washington, Seattle, WA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
Alexander von Humboldt Foundation; German Research Foundation (DFG); USDOE Office of Science (SC), Biological and Environmental Research (BER); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1542952
Alternate Identifier(s):
OSTI ID: 1484540
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 21; Journal Issue: 11; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Warneke, Jonas, Konieczka, Szymon Z., Hou, Gao-Lei, Aprà, Edoardo, Kerpen, Christoph, Keppner, Fabian, Schäfer, Thomas C., Deckert, Michael, Yang, Zheng, Bylaska, Eric J., Johnson, Grant E., Laskin, Julia, Xantheas, Sotiris S., Wang, Xue-Bin, and Finze, Maik. Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase. United States: N. p., 2018. Web. doi:10.1039/c8cp05313h.
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Warneke, Jonas, Konieczka, Szymon Z., Hou, Gao-Lei, Aprà, Edoardo, Kerpen, Christoph, Keppner, Fabian, Schäfer, Thomas C., Deckert, Michael, Yang, Zheng, Bylaska, Eric J., Johnson, Grant E., Laskin, Julia, Xantheas, Sotiris S., Wang, Xue-Bin, & Finze, Maik. Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase. United States. https://doi.org/10.1039/c8cp05313h
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Warneke, Jonas, Konieczka, Szymon Z., Hou, Gao-Lei, Aprà, Edoardo, Kerpen, Christoph, Keppner, Fabian, Schäfer, Thomas C., Deckert, Michael, Yang, Zheng, Bylaska, Eric J., Johnson, Grant E., Laskin, Julia, Xantheas, Sotiris S., Wang, Xue-Bin, and Finze, Maik. Wed . "Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase". United States. https://doi.org/10.1039/c8cp05313h. https://www.osti.gov/servlets/purl/1542952.
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@article{osti_1542952,
title = {Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase},
author = {Warneke, Jonas and Konieczka, Szymon Z. and Hou, Gao-Lei and Aprà, Edoardo and Kerpen, Christoph and Keppner, Fabian and Schäfer, Thomas C. and Deckert, Michael and Yang, Zheng and Bylaska, Eric J. and Johnson, Grant E. and Laskin, Julia and Xantheas, Sotiris S. and Wang, Xue-Bin and Finze, Maik},
abstractNote = {closo-Borate anions [closo-BnXn]2– are part of the most famous textbook examples of polyhedral compounds. Substantial differences in their reactivity and interactions with other compounds depending on the substituent X and cluster size n have been recognized, which favor specific closo-borates for different applications in cancer treatment, chemical synthesis, and materials science. Surprisingly, a fundamental understanding of the molecular properties underlying these differences is lacking. In this paper, we report our study comparing the electronic structure and reactivity of closo-borate anions [closo-BnXn]2– (X = Cl, Br, I, n = 10, 11, 12 in all combinations) in the gas phase and in solution. We investigated the free dianions and the ion pairs [nBu4N]+[closo-BnXn]2– by gas phase anion photoelectron spectroscopy accompanied by theoretical investigations. Strong similarities in electronic structures for n = 10 and 11 were observed, while n = 12 clusters were different. A systematic picture of the development in electronic stability along the dimension X is derived. Collision induced dissociation shows that fragmentation of the free dianions is mainly dependent on the substituent X and gives access to a large variety of boron-rich molecular ions. Fragmentation of the ion pair depends strongly on n. The results reflect the high chemical stability of clusters with n = 10 and 12, while those with n = 11 are much more prone to dissociation. We bridge our study to the condensed phase by performing comparative electrochemistry and reactivity studies on closo-borates in solution. The trends found at the molecular level are also reflected in the condensed-phase properties. We discuss how the gas phase values allow evaluation of the influence of the condensed phase on the electronic stability of closo-borates. A synthetic method via an oxidation/chlorination reaction yielding [closo-B10Cl10]2– from highly chlorinated {closo-B11} clusters is introduced, which underlines the intrinsically high reactivity of the {closo-B11} cage.},
doi = {10.1039/c8cp05313h},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 11,
volume = 21,
place = {United States},
year = {Wed Nov 07 00:00:00 EST 2018},
month = {Wed Nov 07 00:00:00 EST 2018}
}
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Fifty years of the closo-decaborate anion chemistry
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Superacidity of Boron Acids H 2 (B 12 X 12 ) (X=Cl, Br)
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The effects of halogen elements on the opening of an icosahedral B12 framework
text, January 2017

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    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.
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    • DOI: 10.1063/1.5089510

    Photoelectron spectroscopy of [Mo 6 X 14 ] 2− dianions (X = Cl–I)
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    • The Journal of Chemical Physics, Vol. 151, Issue 19
    • DOI: 10.1063/1.5130185

    Chemistry of 11-Vertex Polyhedral Boron Hydrides (Review)
    journal, August 2019

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