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.

Department of Chemistry University of York Heslington York YO10 5DD UK

Institute of Inorganic Chemistry Academy of Sciences of the Czech Republic v v i 250 68 Řež u Prahy Czech Republic

Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic v v i Flemingovo nám 2 16610 Prague 6 Czech Republic

Regional Center of Advanced Technologies and Materials Department of Physical Chemistry Palacký University 77146 Olomouc Czech Republic

School of Engineering and Physical Sciences Heriot Watt University Riccarton Edinburgh EH14 4AS UK

University of Pardubice Studentská 573 Pardubice Czech Republic

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