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

The enthalpies of combustion (Δ comb H ) of dinitrobiuret (DNB) and diaminotetrazolium nitrate (HDAT‐NO 3 ) were determined experimentally using oxygen bomb calorimetry: Δ comb H (DNB)=5195±200 kJ kg −1 , Δ comb H (HDAT‐NO 3 )=7900±300 kJ kg −1 . The standard enthalpies of formation (Δ f H °) of DNB and HDAT‐NO 3 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 f H °(DNB)=−353 kJ mol −1 , −1 829 kJ kg −1 ; Δ f H °(HDAT‐NO 3 )=+254 kJ mol −1 , +1 558 kJ kg −1 . The detonation velocities ( D ) and detonation pressures ( P ) of DNB and HDAT‐NO 3 were calculated using the empirical equations by Kamlet and Jacobs: D (DNB)=8.66 mm μs −1 , P (DNB)=33.9 GPa, D (HDAT‐NO 3 )=8.77 mm μs −1 , P (HDAT‐NO 3 )=33.3 GPa.