The formation of a pair co-crystals based upon isosteric halogen-bond donors, namely 1,4-diiodoperchlorobenzene and iodoperchlorobenzene, along with the acceptor 4,4-bipyridine is reported. As expected, components in each co-crystal engage halogen bonding interactions resulting one-dimensional chain-like structure. In particular, containing primarily held together by I···N bonds while solid iod...

Cooperative properties of halogen bonds were investigated with computational experiments based on dispersion-corrected relativistic density functional theory. The bonding mechanism in linear chains cyanogen halide (X−CN), halocyanoacetylene (X−CC−CN), and 4-halobenzonitrile (X−C6H4−CN) examined for X = H, Cl, Br, I. Our energy decomposition Kohn-Sham molecular-orbital analyses revealed the stud...

Four models of halogen bonds were used to quantify this bond using the DFT B97D/6-311+G(d) computational level: para-substituted iodobenzenes, paraand meta-substituted bromobenzenes complexed with three simple Lewis bases (NH3, NCH and CNH), 1-bromo-4-substituted-bicyclo[2.2.2]octanes with NH3 and 3and 4-substituted pyridines complexed with BrCl and BrF. In addition, the combination of the para...

A combined experimental/computational study of cooperativity between halogen-(XB) and hydrogen bonding (HB) is presented. Selenourea (SeU) has been chosen due to its ability to act at the same time as an XB acceptor toward I(CF2)5CF3 (I1) through the two lone pairs on the selenium atom, and as a HB donor to the benzoate anion through its two amino moieties. All equilibrium constants have been e...

In the title compound, C24H18Cl2N2O5, the quinoline and quinolinone moieties are nearly perpendicular to each other, forming a dihedral angle of 82.36 (3)°. In the crystal, mol-ecules form a halogen bond between a Cl atom of a quinolinone moiety and the N atom of the quinoline moiety of the inversion equivalent [Cl⋯N = 3.106 (3) Å]. The mol-ecules also form two kinds of C-H⋯O hydrogen-bonded ce...