A periodic DFT approach to octanitrocubane crystal

DFT calculations at the B3LYP/6-21G* level were performed on crystalline octanitrocubane. The carbon atoms make up both the lower and the higher energy bands. The projection of density of state as well as the Mulliken populations obviously demonstrates that the C–C bonds are the weakest, indicating that the cubic cage skeleton is the most reactive parts of the molecule. An anisotropic impact on the bulk makes the electron transfer from carbon and nitrogen atoms to oxygen atoms. The high electronic density at the center of the cubic cage attributes some stabilization to the bulk. The crystal lattice energy is predicted to be −40.55 kJ/mol.