Type II halogen···halogen contacts are halogen bonds
نویسندگان
چکیده
Cl/Br/I alternative substitutions in a series of dihalophenols indicate that type I and type II halogen···halogen contacts have different chemical nature. Only the latter ones qualify as true halogen bonds, according to the recent IUPAC definition.
منابع مشابه
The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study
The effects of substituents on the symmetry and the nature of halogen bonds in [N∙∙∙X∙∙∙N]+-type systems are presented for the YC5H4N∙∙∙X∙∙∙NC5H5 (Y = NO2, CN, H, CH3, OCH3, OH, NH2, X = Cl, Br, I) complexes. Some structural parameters, energy data and electronic properties were explored with...
متن کاملCrystal structure of 7,8-dichloro-4-oxo-4H-chromene-3-carbaldehyde
In the title compound, C10H4Cl2O3, a dichlorinated 3-formyl-chromone derivative, the fused-ring system is slightly puckered [dihedral angle between the benzene and pyran rings = 3.66 (10)°]. The dihedral angle between the pyran ring and the formyl plane is 8.64 (7)°. In the crystal, mol-ecules are linked through π-π stacking inter-actions [centroid-centroid distance between the benzene and pyra...
متن کاملHalogen bonds involved in binding of halogenated ligands by protein kinases.
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...
متن کاملInterplay Between Lithium Bonding and Halogen Bonding in F3CX•••YLi•••NCCN and F3CX•••NCCN•••LiY Complexes (X = Cl, Br; Y = CN, NC)
MP2 calculations with cc-pVTZ basis set were used to analyze intermolecular interactions in F3CX···YLi···NCCN and F3CX···NCCN···LiY triads (X = Cl, Br; Y = CN, NC) which are connected via halogen and lithium bonds. Those complexes with the role of LiY as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kJ mol...
متن کاملHalogen bonding in hypervalent iodine and bromine derivatives: halonium salts
Halogen bonds have been identified in a series of ionic compounds involving bromonium and iodonium cations and several different anions, some also containing hypervalent atoms. The hypervalent bromine and iodine atoms in the examined compounds are found to have positive σ-holes on the extensions of their covalent bonds, while the hypervalent atoms in the anions have negative σ-holes. The positi...
متن کامل