Dinadayalane, T. C. ; Deepa, S. ; Sastry, G. Narahari (2003) Is peri hydrogen repulsion responsible for flattening buckybowls? The effect of ring annelation to the rim of corannulene Tetrahedron Letters, 44 (24). pp. 4527-4529. ISSN 0040-4039
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0040-4039(03)01011-6
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Structure–Energy Relations; Buckybowls; Peri Interactions; DFT Calculations; Ring Annelation |
| ID Code: | 106629 |
| Deposited On: | 28 Jul 2017 09:32 |
| Last Modified: | 28 Jul 2017 09:32 |
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