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
✦ LIBER ✦
Density Functional Theory Study on the Effect of Substitution and Ring Annelation to the Rim of Corannulene †
✍ Scribed by Dinadayalane, T. C.; Deepa, S.; Reddy, A. Srinivas; Sastry, G. Narahari
- Book ID
- 126172933
- Publisher
- American Chemical Society
- Year
- 2004
- Tongue
- English
- Weight
- 94 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0022-3263
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