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

✍ Scribed by T.C Dinadayalane; S Deepa; G.Narahari Sastry

• Book ID: 104253715
• Publisher: Elsevier Science
• Year: 2003
• Tongue: French
• Weight: 124 KB
• Volume: 44
• Category: Article
• ISSN: 0040-4039
• DOI: 10.1016/s0040-4039(03)01011-6

✦ Synopsis

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.