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Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes

SYSNO ASEP	0469318
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes
Author(s)	Fanfrlík, Jindřich (UOCHB-X)_{RID, ORCID} Holub, Josef (UACH-T)_{SAI, RID, ORCID} Růžičková, Z. (CZ) Řezáč, Jan (UOCHB-X)_{RID, ORCID} Lane, P. D. (GB) Wann, D. A. (GB) Hnyk, Drahomír (UACH-T)_{SAI, RID, ORCID} Růžička, A. (CZ) Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Source Title	ChemPhysChem. - : Wiley - ISSN 1439-4235 Roč. 17, č. 21 (2016), s. 3373-3376
Number of pages	4 s.
Language	eng - English
Country	DE - Germany
Keywords	bromine ; carboranes ; halogen bonds ; sigma holes ; X-ray crystal structure
Subject RIV	CF - Physical ; Theoretical Chemistry
Subject RIV - cooperation	Institute of Inorganic Chemistry - Inorganic Chemistry
R&D Projects	GBP208/12/G016 GA ČR - Czech Science Foundation (CSF)
	GA15-05677S GA ČR - Czech Science Foundation (CSF)
Institutional support	UOCHB-X - RVO:61388963 ; UACH-T - RVO:61388980
UT WOS	000388629200006
EID SCOPUS	84994351590
DOI	10.1002/cphc.201600848
Annotation	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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2017

Number of the records: 1