Kekulé structure count in corazulenic fullerenes.

J Nanosci Nanotechnol

Faculty of Chemistry and Chemical Engineering, "Babes-Bolyai" University, 400028 Cluj, Romania.

Published: July 2007

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 Kekulé 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 Kekulé 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 Kekulé valence structures.

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http://dx.doi.org/10.1166/jnn.2007.310DOI Listing

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