M06-2X functional was employed to study halogen-π interactions in X-C2-Y…C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono- or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calc...

In the title compound, C(11)H(8)Cl(2)N(2)O, the benzene and pyridazine rings are tilted by 8.6 (1)° relative to each other. In the crystal, pairs of inter-molecular N-H⋯O hydrogen bonds form centrosymmetric dimers. π-π contacts with centroid-centroid distances of 3.698 (2) and 3.751 (1) Å and halogen-halogen inter-actions [3.379 (1) Å] also stabilize the structure.

We report CH⋯π interactions in aminobenzylnaphthol compounds that bear halogen atoms and amino acid residues (Hirshfeld surface/d e , = chlorine).

Analysis of 664 known structures of protein kinase complexes with halogenated ligands revealed 424 short contacts between a halogen atom and a potential protein X-bond acceptor, the topology and geometry of which were analyzed according to the type of a halogen atom (X = Cl, Br, I) and a putative protein X-bond acceptor. Among 236 identified halogen bonds, the most represented ones are directed...

The likelihood of occurrence of intermolecular contacts in crystals of halogenated organic compounds has been analysed statistically using tools based on the Hirshfeld surface. Several families of small halogenated molecules (containing organic F, Cl, Br or I atoms) were analysed, based on chemical composition and aromatic or aliphatic character. The behaviour of crystal contacts was also probe...

Halogen bond donors had an increasing impact on catalysis in recent years, and their development is highly active. In particular, numerous iodine-based halogen have been developed used to promote various reactions through coordinating carbonyl groups, a ubiquitous mode of activation catalysis. We now report computational data which strongly suggests that alternative mode, direct π-complexation,...

A protocol for photoinduced cross-coupling of aryl iodides having polar π-functional groups or elongated π-conjugation with alkenes has been developed. The radical cascade mechanism involving generation radicals via C–I bond homolysis photoexcited and their subsequent addition to is proposed. method enables iodide-selective over other halogen leaving functional group compatibility on both arene...

MP2/aug-cc-pVTZ calculations were performed for complexes of BrF₃ and BrF₅ acting as Lewis acids through the bromine centre, with species playing a role of Lewis base: dihydrogen, acetylene, ethylene, and benzene. The molecular hydrogen donates electrons by its σ-bond, while in remaining moieties-in complexes of hydrocarbons; such an electron transfer follows from π-electrons. The complexes are...