Energetics of polybenzene multi-tori

Polybenzene unit BTA_48, described by O'Keeffe et al. 20 years ago, to form a diamond-like fcc-net, by computer identification of octagons R(8), can also dimerize by identifying the “opening” rings R(12) when an “intercalated” dendrimer-dimer is formed. The dendrimer can grow up to the second generation and next the dendritic structure is completely superimposed over the diamond-like network. A third way of dimerization of BTA_48 is to an “eclipsed” isomer, that can form pentagonal hyper-rings. These can self-assemble into complex hollow-containing structures, of five-fold symmetry, called here multi-tori. They can evolve either radially or follow a linear periodicity. The polybenzene multi-tori, based on BTA_48, were compared to those based on BTZ_24, a unit earlier proposed by Diudea. A rational structure construction, based on operations on maps, is given for all the multi-tori and their subunits herein discussed. Their stability, relative to C60, was evaluated on the ground of calculations made at HF and DFT level of theory. The results showed a stability providing a pertinent hope in their future synthesis in laboratory. In this respect, the Infrared and Raman spectra of the units and their “eclipsed” dimers were simulated.