Computational Characterization of Two Di-1,2,3,4- tetrazine Tetraoxides, DTTO and iso-DTTO, as Potential Energetic Compounds

The isomeric di-1,2,3,4-tetrazine tetraoxides DTTO and iso-DTTO have aroused considerable interest in recent years as potential energetic compounds, due to their predicted high densities and heats of formation and superior detonation properties. While neither has yet been synthesized, it has been suggested that the N→O linkages on alternate nitrogens will have a stabilizing effect. In the present study, we have reassessed the expected properties of DTTO and iso-DTTO. We find their anticipated detonation velocities and detonation pressures to be improved over HMX and similar to CL-20. The molecular surface electrostatic potentials of DTTO and iso-DTTO are consistent with the proposed stabilizing influence of the N→O bonds. Furthermore, estimates of the available free space in the crystal lattices indicate that DTTO and iso-DTTO may be significantly less sensitive to impact than either HMX or CL-20.