The formation of a pair extended networks sustained by halogen bonds based upon two regioisomers photoproduct, namely rctt-1,3-bis(4-pyridyl)-2,4-bis(phenyl)cyclobutane (ht-PP) and rctt-1,2-bis(4-pyridyl)-3,4-bis(phenyl)cyclobutane (hh-PP), that have varied topology is reported. These are held together via I?N between the photoproduct halogen-bond donor 1,4-diiodoperchlorobenzene (C6I2Cl4). obs...

As a rather new type of non-covalent interaction, halogen bonding is slowly being integrated into molecular modeling and the drug design process. Aromatic halogenated molecules can theoretically form halogen bonds with any electron donor. Based on quantum chemical calculations, we evaluated the interaction energies between several halobenzenes and the oxygen of N-methylacetamide, representing t...

The title trihalogenated nitro-benzene derivatives, C6H2Br3NO2 and C6H2Br2INO2, crystallize in triclinic and monoclinic cells, respectively, with two mol-ecules per asymmetric unit in each case. The asymmetric unit of the tri-bromo compound features a polarized Br(δ+)⋯Br(δ-) inter-molecular halogen bond. After substitution of the Br atom in the para position with respect to the nitro group, the...

Oxidation of 3,4-ethylenedithio-3'-iodo-tetrathiafulvalene (EDT-TTF-I) and 3,4-ethylenedithio-3',4'-diiodo-tetrathiafulvalene (EDT-TTF-I2) with DDQ afforded two different salts formulated as (EDT-TTF-I)(DDQ) and (EDT-TTF-I2)2(DDQ)·(CH3CN), both characterized with a full charge transfer to the DDQ acceptor moiety and by short and linear halogen bonding interactions between the iodine atom as hal...

The tin atom in the substituted ammonium stannate(IV), (C(5)H(6)N)(2)[SnBr(3)(C(6)H(4)Cl)(2)Cl], lies on a center of symmetry in a distorted octa-hedral coordination geometry. Each independent halogen site is occupied by bromine and chlorine anions in an approximate 3:1 ratio. The pyridinium cation forms a hydrogen bond to only one of the halogen atoms.

The combination of H2C═NH and cis-1,3-butadiene to form a six-membered ring was examined by quantum calculations. The energy barrier for this reaction is substantially lowered by the introduction of an imidazolium catalyst with either a H or halogen (X) atom in the 2-position, which acts via a H or halogen bond to the N atom of the imine, respectively. X = I has the largest effect, and Cl the s...

The Sn atom in the title salt, (C(7)H(11)N(2))(2)[SnBr(4.67)Cl(1.33)], lies on a center of symmetry within an octa-hedron of disordered halogen atoms. The three independent halogen atoms are each a mixture of bromine and chlorine atoms [with site occupancies for bromine of 0.614 (1), 0.831 (1) and 0.888 (1)]. An N-H⋯ hydrogen bond is present.

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...