Calculation of the Detonation Velocities and Detonation Pressures of Dinitrobiuret (DNB) and Diaminotetrazolium Nitrate (HDAT‐NO3)

The enthalpies of combustion (Δ_combH) of dinitrobiuret (DNB) and diaminotetrazolium nitrate (HDAT‐NO₃) were determined experimentally using oxygen bomb calorimetry: Δ_combH(DNB)=5195±200 kJ kg^?1, Δ_combH(HDAT‐NO₃)=7900±300 kJ kg^?1. The standard enthalpies of formation (Δ_fH°) of DNB and HDAT‐NO₃ were obtained on the basis of quantum chemical computations at the electron‐correlated ab initio MP2 (second order Møller‐Plesset perturbation theory) level of theory using a correlation consistent double‐zeta basis set (cc‐pVTZ): Δ_fH°(DNB)=?353 kJ mol^?1, ?1 829 kJ kg^?1; Δ_fH°(HDAT‐NO₃)=+254 kJ mol^?1, +1 558 kJ kg^?1. The detonation velocities (D) and detonation pressures (P) of DNB and HDAT‐NO₃ were calculated using the empirical equations by Kamlet and Jacobs: D(DNB)=8.66 mm μs^?1, P(DNB)=33.9 GPa, D(HDAT‐NO₃)=8.77 mm μs^?1, P(HDAT‐NO₃)=33.3 GPa.