• Title of article

    Is peri hydrogen repulsion responsible for flattening buckybowls? The effect of ring annelation to the rim of corannulene

  • Author/Authors

    T.C. Dinadayalane، نويسنده , , T.C and Deepa، نويسنده , , S and Sastry، نويسنده , , G.Narahari، نويسنده ,

  • Issue Information
    هفته نامه با شماره پیاپی سال 2003
  • Pages
    3
  • From page
    4527
  • To page
    4529
  • Abstract
    B3LYP/6-31G* calculations indicate that annelation of three-, four-, or five-membered rings to the rim of corannulene results in lowering the bowl-to-bowl inversion barrier and flattens the bowl structure. The role of the peri hydrogen repulsion as a causative factor for such a behavior is disputed, the structure–energy relationships in this class of compounds were shown to fit with a mixed quartic–quadratic potential.
  • Keywords
    buckybowls , structure–energy relations , peri interactions , DFT calculations , ring annelation
  • Journal title
    Tetrahedron Letters
  • Serial Year
    2003
  • Journal title
    Tetrahedron Letters
  • Record number

    1662497