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Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes

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  • Jindřich Fanfrlík
  • Josef Holub
  • Zdeňka Růžičková
  • Jan Řezáč
  • Paul D. Lane
  • Derek A. Wann
  • Drahomír Hnyk
  • Aleš Růžička
  • Pavel Hobza


Publication details

DateAccepted/In press - 5 Sep 2016
DateE-pub ahead of print - 5 Sep 2016
DatePublished (current) - 4 Nov 2016
Issue number21
Number of pages4
Pages (from-to)3373-3376
Early online date5/09/16
Original languageEnglish


Halogen bonds are a subset of noncovalent interactions with rapidly expanding applications in materials and medicinal chemistry. While halogen bonding is well known in organic compounds, it is new in the field of boron cluster chemistry. We have synthesized and crystallized carboranes containing Br atoms in two different positions, namely, bound to C- and B-vertices. The Br atoms bound to the C-vertices have been found to form halogen bonds in the crystal structures. In contrast, Br atoms bound to B-vertices formed hydrogen bonds. Quantum chemical calculations have revealed that halogen bonding in carboranes can be much stronger than in organic architectures. These findings open new possibilities for applications of carboranes, both in materials and medicinal chemistry.

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© 2016 John Wiley & Sons, Inc. 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

  • bromine, carboranes, halogen bonds, sigma holes, X-ray crystal structure


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