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
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
Journal title :
Tetrahedron Letters