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Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes.

Jindřich FanfrlíkJosef HolubZdeňka RůžičkováJan ŘezáčPaul D LaneDerek A WannDrahomír HnykAleš RůžičkaPavel Hobza
Published in: Chemphyschem : a European journal of chemical physics and physical chemistry (2016)
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.
Keyphrases
  • molecular dynamics
  • drug discovery
  • magnetic resonance
  • minimally invasive
  • single cell
  • computed tomography
  • transition metal
  • monte carlo