Naslov
Kekule Structures Count in Corazulenic Fullerenes

Autori
Diudea, Mircea ; Vukičević, Damir

Izvornik
Journal of nanoscience and nanotechnology (1533-4880) 7 (2007), 4-5; 1321-1328

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Kekule strucutres; perfect matchings; enumeration

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija

POVEZANOST RADA