Kekulé structure 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 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.
Diudea
Mircea V
MV
Faculty of Chemistry and Chemical Engineering, "Babes-Bolyai" University, 400028 Cluj, Romania.
Vukicević
Damir
D
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
D037741:Fullerenes