The synthesis and anion binding properties of novel halogen-bonding (XB) bis-iodotriazole-pyridinium-containing acyclic and [2]catenane anion host systems are described. The XB acyclic receptor displays selectivity for acetate over halides with enhanced anion recognition properties compared to the analogous hydrogen-bonding (HB) acyclic receptor. A reversal in halide selectivity is observed in ...

The title complex, [SbBr(0.33)Cl(0.67)(C(9)H(13)N)(C(9)H(12)N)]Br(0.75)Cl(0.25), exhibits substitutional disorder of both halogen atoms in the asymmetric unit, however, with different occupancies. Thus, the halogen atom bonded to Sb has 0.67 (4) occupancy for Cl and 0.33 (4) for Br, while the anionic halogen atom shows 0.75 (4) occupancy for Br and 0.25 (4) for Cl. An N-H⋯Cl/Br hydrogen bond is...

The revived interest in halogen bonding as a tool in pharmaceutical cocrystals and drug design has indicated that cyano-halogen interactions could play an important role. The crystal structures of four closely related δ-keto esters, which differ only in the substitution at a single C atom (by H, OMe, Cl and Br), are compared, namely ethyl 2-cyano-5-oxo-5-phenyl-3-(piperidin-1-yl)pent-2-enoate, ...

Short oxygen-halogen interactions have been known in organic chemistry since the 1950s and recently have been exploited in the design of supramolecular assemblies. The present survey of protein and nucleic acid structures reveals similar halogen bonds as potentially stabilizing inter- and intramolecular interactions that can affect ligand binding and molecular folding. A halogen bond in biomole...

Halogen bonding interactions of 15 crystalline 3-iodopyridinium systems were investigated. These derived from four N-alkylated salts prepared in this study. The experimental results the solid state show that halogen acts as a secondary intermolecular force these charged but sustains high directionality interaction presence other forces. bonds donated by polytopic cations are also sufficient to ...

The nature of halogen bonding in 128 complexes was investigated using advanced quantum mechanical calculations. First, isolated halogen donors were studied and their σ-holes were described in terms of size and magnitude. Later, both partners in the complex were considered and their interaction was described in terms of DFT-SAPT decomposition. The whole set of complexes under study was split int...

Imines react with N-iodosuccinimide (NIS) to afford unexpected 1 : 1 complexes and the structure of one of these was determined by single-crystal X-ray diffraction; the reaction seems to be very general for substituted cyclic imines with solid stable complexes obtained in high yields; this is the first reported example of a halogen bonding interaction involving the C=N bond and NIS.

A catalytic amount of 1,2-bis(diphenylphosphino)benzene (DPPBz) achieves selective cleavage of sp(3)-carbon-halogen bond in the iron-catalysed cross-coupling between polyfluorinated arylzinc reagents and alkyl halides, which was unachievable with a stoichiometric modifier such as TMEDA; the selective iron-catalysed fluoroaromatic coupling provides easy and practical access to polyfluorinated ar...

The halogen bond in the thiirane···ClF complex is shown to be unusually strong using high-accuracy ab initio methods. Investigating the underlying mechanism of the interaction reveals a significant increase in charge transfer and suggests it should be labelled as a Mulliken inner complex.