Kekule Structures Count in Corazulenic Fullerenes (CROSBI ID 140097)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Diudea, Mircea ; Vukičević, Damir
engleski
Kekule Structures Count in Corazulenic Fullerenes
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.
Kekule strucutres; perfect matchings; enumeration
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Podaci o izdanju
7 (4-5)
2007.
1321-1328
objavljeno
1533-4880
10.1166/jnn.2007.310