Corannulene and corazulene tiling of nanostructures

Abstract

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 π-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 C₁₉₂ having a disjoint corazulenic tessellation.