The competition of σ-hole···Cl(-) and π-hole···Cl(-) bonds between C6F5X (X = F, Cl, Br, I) and the chloride anion and its potential application in separation science.

On the basis of the varying amplitude and patterns of the (19)F NMR chemical shift of C6F5X (X = F, Cl, Br, I) in the presence of chloride anions, bonding models of C6F5X·Cl(-) complexes were tentatively established, and the relevant binding constants were obtained. Interaction models were also simulated using computational chemistry. The theoretical computations were found to be highly consistent with the results of the experiments.

The competition of C-X⋯O=P halogen bond and π-hole⋯O=P bond between halopentafluorobenzenes C₆F₅X (X=F, Cl, Br, I) and triethylphosphine oxide.

Calculation predicted the interacting forms of halopentafluorobenzene C6F5X (X=F, Cl, Br, I) with triethylphosphine oxide which is biologically interested and easily detected by (31)P NMR. The interaction energy and geometric parameters of resultant halogen or π-hole bonding complexes were estimated and compared. Moreover, the bonding constants were determined by (31)P NMR.

Anionic 3D cage networks self-assembled by iodine and V-shaped pentaiodides using dimeric oxoammonium cations produced in situ as templates.

A novel co-crystal, [(BTEMPO)2(2+)·4I2·2I5(-)] (BTEMPO(+) = 4-benzoyloxy-2,2,6,6-tetramethylpiperidinyl-1-oxoammonium cation), was successfully constructed using iodine and 4-benzoyloxy-2,2,6,6-tetramethylpiperidinyl-1-oxy free radical (BTEMPO) as starting materials and was well characterized by XRD, Raman and calculation. The co-crystal possesses a fascinating 3D anionic cage structure formed by V-shaped-pentaiodides and iodine via multiple halogen bonding and on a template of dimeric (BTEMPO)2(2+) cations. The cationic dimers are held together by a pair of reversed C-H···O=C hydrogen bonds and stabilized the 3D cage structure by C-H···I hydrogen bonds between methyl-protons of BTEMPO(+) and iodine in the framework.

The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.

The selection of the halogen bonding (XB) donor is an important factor in molecular recognition of halides by XB. Here XB complexes between tetraiodoethylene (TIE) as another donor instead of iodoperfluorobenzene and halides are investigated using UV-Vis, Raman, FT-IR, XRD, PXRD and calculations. A 1 : 1 stoichiometry of TIE with halide anions in dilute solution is confirmed.

Halogen bonding: a new retention mechanism for the solid phase extraction of perfluorinated iodoalkanes.

For the first time, halogen-bonding interaction is utilised in the solid phase extraction of perfluorinated iodoalkane (PFI). Nine PFIs, as model analytes, were tested, and analyses by UV, (19)F NMR and Raman spectroscopies demonstrate that the PFIs are extracted by a strong anion exchange (SAX) sorbent from n-hexane due to the C-I···Cl(-) halogen-bonding interactions. The results also show that the adsorptivities of SAX for the diiodoperfluoro-alkanes (diiodo-PFIs) were much stronger than those for the perfluoroalkyl iodides (monoiodo-PFIs).

Theoretical study of the triangular bonding complex formed by carbon tetrabromide, a halide, and a solvent molecule in the gas phase.

MP2(full)/aug-cc-pVDZ(-PP) computations predict that new triangular bonding complexes CBr4...