Nano Archive

Kekule structure count in corazulenic fullerenes

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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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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