title: Kekulé structure count in corazulenic fullerenes.
abstract: 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.
authors: Faculty of Chemistry and Chemical Engineering, "Babes-Bolyai" University, 400028 Cluj, Romania.
authors: Mircea V
authors: MV
authors: Diudea
authors: Damir
authors: D
authors: Vukicević
mesh_terms: D000465:Algorithms; D002627:Chemistry, Physical / Q000379:methods; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D015233:Models, Statistical; D008968:Molecular Conformation; D053758:Nanoparticles / Q000737:chemistry; D049329:Nanostructures / Q000737:chemistry; D036103:Nanotechnology / Q000379:methods*; D009991:Oscillometry; D012984:Software
chemical_list: D037741:Fullerenes