On the dependence of electronic properties on geometric structure for cubane derivatives and oligomers with donor and acceptor groups

We report on the theoretical investigation of some structural and electronic properties for several families of cubane-based compounds. All these compounds consist on cubane building blocks with electron donor and acceptor groups linked to molecular structure in different positions, with different numbers of double bonds and also saturated and unsaturated oligomers. Our calculations show that the increase of the number of double bonds leads to the decrease of the energy gap, simultaneously with the increase of the heat of formation. This property also depends of the number and positions of the double bonds in the compounds. According to our simulations, the electron transfer from the donor group to the acceptor group is a typical phenomenon in the cubane compounds. Therefore, the cubane or cubatriene based oligomers with the NH2 and NO2 groups can be regarded as perspective materials to be used as nano-size push-pull systems.