Abstract
Covering fullerenes by circulene bowl-shaped units can be performed by using operations on maps, geometrical–topological transformations of a polyhedral tessellation. Quantum chemical calculations and the HOMA geometric index of aromaticity are used to evaluate the stability of the novel designed fullerenes. Electronic structure and IR spectra are obtained by DFT calculations. The HOMO orbitals localized on circulenic faces in conjunction with more delocalized LUMO orbitals suggest possible Jahn–Teller distortions of the structures. Similarly tessellated classical or non-classical fullerenes show similar IR spectral properties. The variation in aromaticity of one and the same circulene/flower, function of the molecular context, is explained by considering the strain of cages as an important destabilizing factor.
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