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Icosahedral Carbaboranes with Peripheral Hydrogen–Chalcogenide Groups: Structures from Gas Electron Diffraction and Chemical Shielding in Solution

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  • Tomáš Baše
  • Josef Holub
  • Jindřich Fanfrlík
  • Drahomír Hnyk
  • Paul D. Lane
  • Derek A. Wann
  • Yury V. Vishnevskiy
  • Denis Tikhonov
  • Christian G. Reuter
  • Norbert W. Mitzel


Publication details

JournalChemistry : A European Journal
DateAccepted/In press - 29 Nov 2018
DateE-pub ahead of print - 29 Nov 2018
DatePublished (current) - 11 Feb 2019
Issue number9
Number of pages9
Pages (from-to)2313-2321
Early online date29/11/18
Original languageEnglish


Carbaboranes 1,2-(EH)2-closo-1,2-C2B10H10 (E=S, Se) were prepared, in the case of E=Se for the first time. Their semi-experimental equilibrium molecular structures were established by the concerted use of quantum-chemical calculations and gas electron diffraction. A method was developed and implemented to quantify the contribution of experimental data to each refined structural parameter. The accuracy of the experimental structures and those calculated at the MP2 level of theory were gauged by comparison of experimental 11B NMR chemical shifts with quantum-chemically computed values; the inclusion of electron correlation (GIAO-MP2) provided superior results. For the purpose of geometrical prediction, the remaining group 16 elements were considered, and the icosahedral structures for E=O and Te were also computed; for E=O the same theoretical approach was used as for E=S, and for E=Te a description similar to that for E=Se was employed.

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© 2018 WILEY‐VCH Verlag GmbH & Co. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details.

    Research areas

  • ab initio calculations, carboranes, electron diffraction, selenols, thiols


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