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Title: Properties of perhalogenated { closo -B 10 } and { closo -B 11 } multiply charged anions and a critical comparison with { closo -B 12 } in the gas and the condensed phase

Dependence of electronic properties and reactivity of closo-borates with size and halogen substituent was investigated.
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]
  1. Physical Sciences Division, Pacific Northwest National Laboratory, Richland, USA
  2. Julius-Maximilians-Universität Würzburg, Institute for Inorganic Chemistry, Institute for Sustainable Chemistry & Catalysis with Boron (ICB), 97074 Würzburg, Germany
  3. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, USA
  4. Department of Chemistry, Purdue University, West Lafayette, USA
  5. Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, Richland, USA, Department of Chemistry
Publication Date:
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1484540

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 -B 10 } and { closo -B 11 } multiply charged anions and a critical comparison with { closo -B 12 } in the gas and the condensed phase. United Kingdom: N. p., Web. doi:10.1039/C8CP05313H.
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 -B 10 } and { closo -B 11 } multiply charged anions and a critical comparison with { closo -B 12 } in the gas and the condensed phase. United Kingdom. doi:10.1039/C8CP05313H.
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. 2019. "Properties of perhalogenated { closo -B 10 } and { closo -B 11 } multiply charged anions and a critical comparison with { closo -B 12 } in the gas and the condensed phase". United Kingdom. doi:10.1039/C8CP05313H.
@article{osti_1484540,
title = {Properties of perhalogenated { closo -B 10 } and { closo -B 11 } multiply charged anions and a critical comparison with { closo -B 12 } 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 = {Dependence of electronic properties and reactivity of closo-borates with size and halogen substituent was investigated.},
doi = {10.1039/C8CP05313H},
journal = {Physical Chemistry Chemical Physics},
number = ,
volume = ,
place = {United Kingdom},
year = {2019},
month = {1}
}

Works referenced in this record:

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018