Halogen bonding is currently a widely discussed topic in the literature. In the last 15 years an increasing number of reviews (approximately 50) have been published on this subject. This type of intermolecular interaction was discovered about two centuries ago but was investigated in detail only in the last few years (for detailed mechanism and the theory of halogen bonding see ref. 2–6). Halog...

Halogen bond has attracted a great deal of attention in the past years for hit-to-lead-to-candidate optimization aiming at improving drug-target binding affinity. In general, heavy organohalogens (i.e., organochlorines, organobromines, and organoiodines) are capable of forming halogen bonds while organofluorines are not. In order to explore the possible roles that halogen bonds could play beyon...

36 halogen-bonded complexes YXARm (X: F, Cl, Br; Y: donor group; ARm acceptor group) have been investigated at the CCSD(T)/aug-cc-pVTZ level of theory. Binding energies, geometries, NBO charges, charge transfer, dipole moments, electrostatic potential, electron and energy density distributions, difference density distributions, vibrational frequencies, local stretching and bending force constan...

This study investigated the relationship between physicochemical properties (namely halogen content and hydrophobicity) of halogenated trace organics and their removal efficiencies by a laboratory scale membrane bioreactor (MBR) under stable operating conditions. The reported results demonstrated a combined effect of halogen content and hydrophobicity on the removal. Compounds with high halogen...

MP2 calculations with cc-pVTZ basis set were used to analyze intermolecular interactions in F3CX···YLi···NCCN and F3CX···NCCN···LiY triads (X = Cl, Br; Y = CN, NC) which are connected via halogen and lithium bonds. Those complexes with the role of LiY as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kJ mol...

Although group (IV-VII) nonmetallic elements do not favor interacting with anionic species, there are counterexamples including the halogen bond. Such binding is known to be related to the charge deficiency because of the adjacent atom's electron withdrawing effect, which creates σ/π-holes at the bond-ends. However, a completely opposite behavior is exhibited by N2 and O2, which have electrosta...

In the title compound, C36H24Br3N3O6·C7H8, the toluene solvent mol-ecule is associated with the receptor mol-ecule via C-H⋯π bonding. The planes of the phthalimido groups are inclined at 77.0 (1), 63.0 (1) and 77.8 (1)° with respect to the benzene ring. The mol-ecular conformation is stabilized by C-H⋯O and C-H⋯Br hydrogen bonds. The crystal structure features non-classical hydrogen bonds of th...

Halogen bonding (XB) has been receiving considerably increasing attention as it provides a complementary interaction to hydrogen bonding (HB). XB has been proven to play crucial roles in supramolecular chemistry, nanoscience, biosystems, and functional materials. Its directionality and tunability make XB an important noncovalent interaction, geometrically and thermodynamically, similar to HB; h...