On the basis of the energy conversion and storage, importance of chemical energy and charge transport, the objective of this research is study on cubane ( C8H8; as an energetic molecule) and its molecular deformation by stepwise reduced states ( C8H8 n; n = 0 and − 1 to − 4). In this study, the molecule of cubane was optimized to obtain minimize molecular geometry and the electronic structure by the density functional theory (DFT, B3LYP) using 6-311G(d) basis set. Some important properties such as bond dissociation enthalpies, densities, frontier orbital (HOMO and LUMO) energies, thermodynamic parameters, natural bond orbital (NBO) populations, heat of formations and structural deformation parameters were calculated for C8H8 n (n = 0 and − 1 to − 4). The calculated spectra of IR and NMR of the structures ( C8H8 n; n = 0 and − 1 to − 4) were also computed. The results of the DFT investigations revealed that this compound exhibit excellent performance in the oxidation process in its reduced form.
