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
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