Theoretical study of the halogen bond in charge-transfer complexes (Abstract/Poster in atti di convegno)

Type
Label
  • Theoretical study of the halogen bond in charge-transfer complexes (Abstract/Poster in atti di convegno) (literal)
Anno
  • 2003-01-01T00:00:00+01:00 (literal)
Alternative label
  • Bianchi, R.; Forni, A.; Pilati, T. (2003)
    Theoretical study of the halogen bond in charge-transfer complexes
    in Modelling chemical reactivity. An international conference in honour of Professor J. L. Rivail, Nancy, France
    (literal)
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  • Bianchi, R.; Forni, A.; Pilati, T. (literal)
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  • 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- or dibromo-tetrafluorobenzene and the donors are pyridyl derivatives. 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 energetical properties associated to the halogen bond in these complexes will be discussed and an analysis of the electron density and of the electrostatic potential in the region of the interaction will be presented. Such analysis will also include a comparison with the isolate molecules. The results of this investigation will be compared with experimental information on the same systems, when available, as obtained by low temperature X-ray diffraction. (literal)
Titolo
  • Theoretical study of the halogen bond in charge-transfer complexes (literal)
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