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.
|Uncontrolled Keywords:||corannulene; corazulene; aromaticity; Kekule structure count|
|Subjects:||Physical Science > Nano objects|
Material Science > Nanochemistry
|Deposited By:||Farnush Anwar|
|Deposited On:||13 Jan 2009 12:48|
|Last Modified:||13 Jan 2009 12:48|
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