Diudea, Mircea V. and Vukicevic, Damir (2007) Kekule structure count in corazulenic fullerenes. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 7 (4-5). pp. 1321-1328.
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Abstract
Tiling modification in fullerene modeling can be achieved by some map operations. In this respect, sequences of classical operations, or single generalized operations, were used to obtain corannulene-like azulenic patterns. The aromaticity of such cages tessellated by ``corazulenic'' supra-faces is discussed in terms of several criteria. Particularly, the number of Kekule valence structures, was considered as a rough measure of the fullerene aromaticity and implicitely of their stability. The covering was given as a pi-electron partition within some Kekule valence structures. The well-known geometric index of aromaticity HOMA (harmonic oscillator model of aromaticity) enabled the evaluation of local aromaticity of the discussed supra-faces and brought evidence for several dominant Kekule valence structures.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | corannulene; corazulene; aromaticity; Kekule structure count |
| Subjects: | Physical Science > Nano objects Material Science > Nanochemistry |
| ID Code: | 2908 |
| Deposited By: | Farnush Anwar |
| Deposited On: | 13 Jan 2009 12:48 |
| Last Modified: | 13 Jan 2009 12:48 |
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