Theoretical characterization of oligocubanes

Cubanes are interesting molecules as structural units for a new class of materials, the polycubanes. It is believed that these materials can be used in the production of high-energy fuels as well as present remarkable properties. We report in this work a theoretical investigation on the electronic structure of oligocubanes using semiempirical and ab initio methods. Our geometrical data are in good agreement with the available experimental data. The possibility of using cubane derivatives to synthetize a new class of conducting polymer with small gap is also adressed.