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.