Computed Thermodynamic and Explosive Properties of 1-Azido-2-nitro-2-azapropane (ANAP)

摘要

Some thermodynamic and explosive properties of the recently reported 1-azido-2-nitro-2-azapropane (ANAP) have been determined in a combined computational ab initio (MP2/aug-cc-pVDZ) and EXPLO5 (Becker-Kistiakowsky-Wilson's equation of state, BKW EOS) study. The enthalpy of formation of ANAP in the liquid phase was calculated to be Δ_fH°, ANAP(1)=+297.1 kJ mol~(-1). The heat of detonation (Q_v), the detonation pressure (P), and the detonation velocity of ANAP were calculated to be Q_v=-6088 kJ kg~(-1), P=23.8 GPa, D=8033 m s~(-1). A mixture of ANAP and tetranitromethane (TNM) was investigated in an attempt to tailor the impact sensitivity of ANAP, but results obtained indicate that the mixture is almost as sensitive as pure ANAP. On the other hand, ANAP and TNM were found to be chemically compatible (1H, ~(13)C, ~(14)N NMR; DSC) and a 1:1 mixture (by weight) of both components was calculated to have superior explosive properties than either of the individual components: Q_v=-6848 kJ kg~(-1), P=27.0 GPa, D=8284 m s~(-1).