Experimental and theoretical study of the halogen bond X...N (X=I, Br) (Abstract/Poster in atti di convegno)

Type
Label
  • Experimental and theoretical study of the halogen bond X...N (X=I, Br) (Abstract/Poster in atti di convegno) (literal)
Anno
  • 2003-01-01T00:00:00+01:00 (literal)
Alternative label
  • Bianchi R., Forni A., Pilati T. Bianchi, R.; Forni, A.; Pilati, T. (2003)
    Experimental and theoretical study of the halogen bond X...N (X=I, Br)
    in 3rd European Charge Density Meeting, Sandbjerg, Denmark
    (literal)
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  • Bianchi R., Forni A., Pilati T. Bianchi, R.; Forni, A.; Pilati, T. (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#descrizioneSinteticaDelProdotto
  • Halogen bonding X???B between heavy halogen atoms (X=I, Br) in alkyl or aryl halides and atoms bearing lone pairs (B=O, N) in neutral or charged bases (amines, pyridines, N-oxides, etc.) is a useful synthon for applications in drug design, crystal engineering and supramolecular chemistry. This interaction was extensively analyzed from both energetical and geometrical point of views. Its relevant features appear to be the high directionality, mainly due to the anisotropic distribution of electron density around the halogen nucleus, and the prevalence of the electrostatic contribution to the total interaction energy. The present work focuses on simple halogen bonded organic complexes characterized by charge transfer. The accepting unit consists of diiodo- (F4DIB) or dibromo-tetrafluorobenzene (F4DBB) and the donor is (E)-1,2-bis(4-pyridyl)ethylene (bpe). The use of perfluorinated aryl halides in the investigated systems allows to significantly increase the accepting ability of the halogen atoms, owing to the high electronegativity of the fluorine atoms. The results of an X-ray diffraction charge density determination for the complex F4DIB?bpe will be compared with theoretical all-electron calculations performed on the halogen-bonded dimer. For the corresponding bromurate derivative, F4DBB?bpe, only the theoretical results will be presented. A comparison between energetical and topological properties associated to the halogen bond in the two complexes will be discussed. (literal)
Titolo
  • Experimental and theoretical study of the halogen bond X...N (X=I, Br) (literal)
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