Hydrogen and halogen bonds are important anisotropic attractive interactions in the molecular crystalline state. 2,6-dibromophenol (1) was analyzed by single-crystal X-ray diffraction for first time. The intermolecular interaction pattern studied Hirshfeld surface analysis along with 2D fingerprint diagrams. characteristic that dominate crystal packing electrostatic type-II Br⋅⋅⋅Br interactions...

Ab initio MP2(full)/aug-cc-pVTZ calculations have been carried out to investigate the halogen transfer between haloamines and ammonia. The results show that the formation of a halogen bond complex between ammonia and the protonated N-haloamine is a preliminary step in the halogen transfer process. The complexation energies, optimized geometries, topology of electron density and potential energy...