Corannulene and corazulene tiling of nanostructures.
Tiling modification in nanostructure modeling can be achieved by map operations, as well as the well-known Stone-Wales bond rotation. In this respect, sequences of classical operations, or single generalized operations, were used to obtain corannulenic flowers and corannulene-like azulenic patterns. The first "corazulenic" tessellation is reported. The aromaticity of some cages tessellated by the above supra-faces is discussed in terms of several different criteria. 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. The most intriguing is the "Kekulé-Dewar" valence structure of the cage C(192) having a disjoint corazulenic tessellation.
Diudea
Mircea V
MV
Faculty of Chemistry and Chemical Engineering, "Babes-Bolyai" University, 400028 Cluj, Romania.
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004583:Electrons; D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry*; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*
D011084:Polycyclic Aromatic Hydrocarbons; C434863:corannulene